11954060
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11.1603
15.9904
15.1244
5.4641
11.6603
10.6603
12.5263
13.3923
9.7942
14.2583
8.9282
15.1244
3.732
3.732
2.866
8.0622
4.5981
2.866
4.5981
2
7.1962
5.4641
6.3301
5.4641
12.0987
10.2218
12.1278
12.9248
13.7908
12.9938
9.7942
13.8598
14.6569
8.9282
4.3426
3.9441
3.1215
3.52
2.2554
2.654
8.0622
4.5981
3.4766
3.0781
2.31
1.4631
1.69
4.0611
7.1962
16.5273
5.4641
6.001
6.3301
4.9272
-1.574
-2.94
-1.44
0.56
-2.44
-2.44
-2.94
-2.44
-2.94
-2.94
-2.44
-2.44
1.56
0.56
2.06
-2.94
0.06
3.06
-0.94
3.56
-2.44
-1.44
-2.94
-2.44
-2.0016
-2.0016
-3.415
-3.415
-1.965
-1.965
-3.56
-3.415
-3.415
-1.82
1.4523
2.1426
0.6677
-0.0226
2.1677
1.4774
-3.56
0.68
2.9523
3.6426
4.0969
3.87
3.0231
-1.25
-1.82
-2.63
1.18
-1.13
-3.56
-2.75
5
6
6
5
6
17
7
9
4
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
462
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808141200210002500004C00008B00388EC2CC000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2-oxiranyl]butanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-oxidanyltetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butyric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YNHSGCYEQVDEOY-UZDWIPAXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.214409
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H30O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.4498
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC(C=CC=CC=CC=CC1C(O1)CCCC(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
70.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.214409
24
3
3
0
4
4
0
0
1
1