59098234
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7.2241
5.4641
3.732
8.9942
2.866
7.2241
7.2125
6.3301
8.0727
6.3301
5.4641
8.1301
5.4641
8.0611
4.5981
4.5981
8.1301
2.866
2
6.6032
6.9937
8.682
8.2915
8.6659
5.4641
7.4412
8.054
8.6811
4.0611
4.9272
2.31
1.4631
1.69
2.2896
-0.7451
2.2549
2.2791
0.7549
0.2203
-0.7797
0.7549
-1.2896
1.7549
0.2549
0.7341
2.2549
-2.2896
0.7549
1.7549
1.7757
1.7549
2.2549
-0.665
-1.3598
-1.4044
-0.7095
0.422
2.8749
-2.2824
-2.9095
-2.2968
0.4449
-1.0551
2.7919
2.5649
1.718
8
8
8
8
8
8
8
8
8
8
8
1
1
6
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17
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
401
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000088000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(5-hydroxy-2-oxo-4-propyl-chromen-7-yl) acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
acetic acid (5-hydroxy-2-oxo-4-propyl-1-benzopyran-7-yl) ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(5-oxidanyl-2-oxidanylidene-4-propyl-chromen-7-yl) ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
acetic acid (5-hydroxy-2-keto-4-propyl-chromen-7-yl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H14O5/c1-3-4-9-5-13(17)19-12-7-10(18-8(2)15)6-11(16)14(9)12/h5-7,16H,3-4H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IVYUKSMVTPTTMR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
262.084124
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H14O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
262.25796
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
72.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
262.084124
19
0
0
0
0
0
0
0
1
7