5281128
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8
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1
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53
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1
6
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22
2
1
5
1
4
7
23
1
1
10
7
32
12
13
35
1
1
1
5
255
1
2
3
4
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9.4282
2.866
2
9.9282
8.9282
10.7942
8.0622
11.6603
12.5263
7.1962
13.3923
6.3301
6.3301
5.4641
5.4641
4.5981
4.5981
14.2583
3.732
3.732
2.866
10.3666
8.4898
10.3957
11.1928
7.6636
8.4607
12.0588
11.2617
12.1278
12.9248
7.1962
13.7908
12.9938
5.7932
6.5422
6.9407
5.252
4.8535
5.6762
6.0747
4.386
3.9875
4.8101
5.2087
13.9483
14.7953
14.5683
3.52
3.1215
3.9441
4.3426
2.3291
4.338
-4.028
-2.528
3.472
3.472
2.972
2.972
3.472
2.972
3.472
3.472
2.972
1.972
1.472
0.472
-0.028
-1.028
2.972
-1.528
-2.528
-3.028
3.9104
3.9104
2.497
2.497
2.497
2.497
3.9469
3.9469
2.497
2.497
4.092
3.9469
3.9469
3.282
1.3894
2.0796
2.0546
1.3643
-0.1106
0.5796
0.5546
-0.1357
-1.6106
-0.9204
2.435
2.662
3.5089
-0.9454
-1.6357
-3.1106
-2.4204
-4.338
5
5
4
5
6
7
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
299
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-11-[(2R,3S)-3-pentyl-2-oxiranyl]-9-undecenoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-11-[(2R,3S)-3-amyloxiran-2-yl]undec-9-enoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CCPPLLJZDQAOHD-BEBBCNLGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
296.235145
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H32O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
296.44488
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
296.235145
21
2
2
0
1
1
0
0
1
1