237223
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8
8
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6
6
6
6
6
1
1
1
1
1
1
1
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9
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9
4
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9
18
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7
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34
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255
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3.732
2.866
4.5981
4.5981
5.4641
5.4641
5.4641
6.3301
3.732
6.3301
2.866
2.866
2
3.732
2
3.732
2.866
4.5981
4.386
3.9875
5.4641
5.0656
5.8626
6.0841
5.4641
4.8441
6.0201
6.8671
6.6401
6.6401
6.8671
6.0201
2.654
2.2554
1.4631
4.269
1.4631
4.269
2.866
-0.25
1.25
1.25
2.25
2.75
0.75
3.75
2.25
0.75
1.25
-0.75
-1.75
-2.25
-2.25
-3.25
-3.25
-3.75
0.63
2.8326
2.1423
2.13
0.2751
0.2751
3.75
4.37
3.75
1.7131
1.94
2.7869
0.7131
1.56
1.7869
-0.1674
-0.8577
-1.94
-1.94
-3.56
-3.56
-4.37
3
8
8
8
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3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
217
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000D00A09802320880000400880220D2080002000020000008880100088808263280311882300024C00108A80788C0200E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzyl 2-ethyl-4-methyl-pentanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethyl-4-methylpentanoic acid (phenylmethyl) ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzyl 2-ethyl-4-methylpentanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(phenylmethyl) 2-ethyl-4-methyl-pentanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethyl-4-methyl-valeric acid benzyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H22O2/c1-4-14(10-12(2)3)15(16)17-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
VEKPPTBKJAVMBZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
234.16198
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H22O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
234.33398
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(CC(C)C)C(=O)OCC1=CC=CC=C1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(CC(C)C)C(=O)OCC1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
26.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
234.16198
17
1
0
1
0
0
0
0
1
1