5280936
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9.0877
11.9356
10.1755
2.5896
3.1249
9.3665
10.1755
9.6755
8.4154
10.6755
10.9845
7.6723
10.1755
6.7212
11.0415
5.9781
11.0415
5.027
11.9075
11.9075
4.2839
12.7736
12.7736
3.3328
13.6396
9.2695
9.623
9.0631
8.7065
7.9268
10.6107
11.2819
7.3812
8.1608
9.6385
7.0123
6.2326
9.3399
11.5784
5.687
6.4666
11.0415
5.3181
4.5384
12.1196
12.5181
11.6955
11.2969
3.9928
4.7724
12.9856
13.3841
10.1755
12.5615
12.163
13.9496
14.1765
13.3296
2
-3.8907
-1.8216
1.4571
-3.5711
-1.9238
-2.1307
-1.5429
-3.0817
-1.8216
-3.0817
-2.1307
-2.4908
-0.5429
-2.1818
-0.0429
-2.8509
0.9571
-2.5419
1.4571
2.4571
-3.211
2.9571
3.9571
-2.902
4.4571
-1.5183
-1.2614
-2.9847
-1.2742
-1.4399
-3.6983
-3.2106
-3.0382
-2.8725
-0.2329
-1.6343
-1.8
-4.4571
-0.3529
-3.3983
-3.2326
1.5771
-1.9944
-2.1602
0.8745
1.5648
3.0397
2.3495
-3.7584
-3.5927
2.3745
3.0648
2.0771
4.5397
3.8495
3.9202
4.7671
4.9941
-3.3795
6
5
6
5
6
7
8
17
9
13
1
3
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
432
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A080020208000002008800A0D2080000000020000008080100000800141600010000500004A0000810038AC8E08E8000000000000000000000000000000080000C000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]heptanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[(1R,2R,5S)-5-oxidanyl-3-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-keto-cyclopentyl]enanthic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CIMMACURCPXICP-PNQRDDRVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H34O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.48096
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC(C=CC1C(C(CC1=O)O)CCCCCCC(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
94.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
25
4
4
0
1
1
0
0
1
5