5280896
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8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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6
30
11
19
39
19
6
7
9
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8
12
11
20
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13
15
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38
1
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2
1
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2
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1
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1
1
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2
1
1
1
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1
1
1
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2
1
1
1
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1
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2
1
1
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6
1
5
8
12
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1
12
6
28
15
34
16
2
1
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38
1
1
1
5
255
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3.62
4.12
2.62
2.62
3.254
4.12
3.254
4.986
2.254
2.4879
4.12
4.62
4.986
5.852
4.12
4.62
5.62
4.12
3.12
2.6434
3.0419
2.254
1.634
2.254
2.8865
2.013
2.0894
5.24
5.523
3
6.162
6.389
5.542
3.5
5.62
6.24
5.62
4.43
2
0.201
-3.6651
3.6651
1.933
-1.1651
-0.6651
-2.1651
-1.1651
-1.1651
-0.5223
-2.6651
0.201
-2.1651
-0.6651
1.067
1.933
1.933
2.799
2.799
-2.0574
-2.7477
-0.5451
-1.1651
-1.7851
-0.0473
-0.1237
-0.9972
0.201
-2.4751
0.201
-1.202
-0.3551
-0.1281
1.067
1.313
1.933
2.553
3.336
3.6651
6
6
1
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
494
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0703800000000000000000000000000000000000000200000000000000000000000001A00000800000E448080000208000002008802A0D208000000002000000808010000480804120001000050000480000891038A88000F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E)-5-[(1S)-1-hydroxy-4-keto-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JLIDBLDQVAYHNE-YKALOCIXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
264.136159
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H20O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
264.3169
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
74.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
264.136159
19
1
1
0
2
2
0
0
1
5