Chemical ID: 4625680

CCCC(CCC(=O)C)C(=O)O
Chemical ID:
4625680
Name [?]:
5-oxo-2-propyl-hexanoic acid
SMILES [?]:
CCCC(CCC(=O)C)C(=O)O
InChi [?]:
InChI=1/C9H16O3/c1-3-4-8(9(11)12)6-5-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,9,2,3,6,5,7,4,10,8,11,12/E:(11,12)/rA:12cCCCCCCCOCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s7;s4;d10;s10;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H16O3
All Atoms:12
Heavy Atoms:12
Chiral Atoms:1
ZAP Information [?]
Total:6.27901
Area:359.449
Solvation:-2.70721
Coulombic:-32.8355
Bond Count [?]
All:11
Single:9
Double:2
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:172.222
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.34
LogP (Chemaxon):1.92

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Descriptor Annotations

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