70611433
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4.5981
5.4641
3.732
3.732
2.866
4.5981
2.866
4.5981
3.732
3.732
2.866
4.5981
3.732
2.866
4.5981
3.732
2.866
4.5981
2.866
2
4.269
5.2087
4.8101
2.654
2.2554
4.8101
5.2087
2.2554
2.654
3.3335
4.1306
2.3291
5.135
3.732
2.3291
5.135
2.2554
2.654
2.31
1.4631
1.69
5.135
3.5
2
4
-2
-2.5
-2.5
-3.5
-3.5
-4
-1
-0.5
-0.5
1
0.5
0.5
2
2.5
2.5
3.5
4
-1.69
-2.6077
-1.9174
-1.9174
-2.6077
-4.0826
-3.3923
-3.3923
-4.0826
-4.475
-4.475
-0.81
-0.81
2.62
0.81
0.81
2.6077
1.9174
4.5369
4.31
3.4631
3.81
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
336
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783000000000000000000000000000000000000000306000000000000000010000001A00000800000D048098003208800002008802A0D2080002000020000008880100008808203280151080600024C0010888078BC8E08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-cyclohexylphenyl)-4-oxo-pentanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-cyclohexylphenyl)-4-oxopentanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-cyclohexylphenyl)-4-oxopentanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-cyclohexylphenyl)-4-oxidanylidene-pentanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-cyclohexylphenyl)-4-keto-valeric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H22O3/c1-12(18)11-16(17(19)20)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-10,13,16H,2-6,11H2,1H3,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RDTMPVZDNSDSHO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
274.156895
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H22O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
274.35478
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)CC(C1=CC=C(C=C1)C2CCCCC2)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)CC(C1=CC=C(C=C1)C2CCCCC2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
54.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
274.156895
20
1
0
1
0
0
0
0
1
3