70617683
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5.4641
4.5981
5.4641
2.866
3.732
3.732
3.732
3.732
2.866
2
2.866
4.5981
2.866
4.5981
2.866
4.5981
2.866
3.9441
4.3426
3.732
2.246
2.31
1.4631
1.69
2.866
3.486
2.3291
5.135
2.3291
5.135
3.176
2.3291
2.556
3.75
3.25
1.75
-2.75
-2.25
-1.25
0.75
1.75
-3.75
-2.25
-0.75
-0.75
0.25
0.25
2.25
2.25
-2.13
-2.8326
-2.1423
2.37
-3.75
-1.7131
-1.94
-2.7869
-4.37
-3.75
-1.06
-1.06
0.56
0.56
2.7869
2.56
1.7131
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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
220
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703000040000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
chloro 2-(4-isobutylphenyl)propanoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(2-methylpropyl)phenyl]propanoic acid chloro ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
chloro 2-[4-(2-methylpropyl)phenyl]propanoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
chloranyl 2-[4-(2-methylpropyl)phenyl]propanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-isobutylphenyl)propionic acid chloro ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H17ClO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)16-14/h4-7,9-10H,8H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KKJFSBUZVKYAHC-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
240.091707
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H17ClO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
240.72588
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
26.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
240.091707
16
1
0
1
0
0
0
0
1
1