3-(2,5-dioxocyclohexyl)propanoic acid

C9H12O4 — CID 13113743

IUPAC3-(2,5-dioxocyclohexyl)propanoic acid
SMILESO=C(O)CCC1CC(=O)CCC1=O
InChIInChI=1S/C9H12O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h6H,1-5H2,(H,12,13)
InChIKeyLYRDTOBOTATOIF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.79
Rot. Bonds3

About 3-(2,5-dioxocyclohexyl)propanoic acid

3-(2,5-dioxocyclohexyl)propanoic acid (PubChem CID 13113743) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2,5-dioxocyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxocyclohexyl)propanoic acid
PubChem CID13113743
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-(2,5-dioxocyclohexyl)propanoic acid
SMILESO=C(O)CCC1CC(=O)CCC1=O
InChIInChI=1S/C9H12O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h6H,1-5H2,(H,12,13)
InChIKeyLYRDTOBOTATOIF-UHFFFAOYSA-N
XLogP0.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexaneacetic acid
CID 21363
Prohexadione
CID 184900
4-Oxocyclohexanecarboxylic acid
CID 192730
Cyclohexanecarboxylicacid, 4-(cyclopropylcarbonyl)-3,5-dioxo-
CID 17990286
(1R)-3-Oxocyclohexane-1-carboxylic acid
CID 12924365
rel-(betaR,1S,4R)-beta,4-Dimethyl-1-(2-methyl-1-oxopropyl)-3-oxocyclohexanepropanoic acid
CID 15558302
2-L-Phenylalanine-8-L-lysine-Vasopressin
CID 25750964
[(s)-3-Oxocyclohexyl]acetic acid
CID 7122931
2-Oxocyclohexanepropanoic acid
CID 98393
5-Cyclohexyl-5-oxopentanoic acid
CID 298881
5-(4-Methylcyclohexyl)-5-oxopentanoic acid
CID 10632337
4-Cyclohexyl-4-oxobutyric acid
CID 10797582

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxocyclohexyl)propanoic acid?
The IUPAC name of 3-(2,5-dioxocyclohexyl)propanoic acid (CID 13113743) is 3-(2,5-dioxocyclohexyl)propanoic acid.
What is the SMILES notation for 3-(2,5-dioxocyclohexyl)propanoic acid?
The canonical SMILES for 3-(2,5-dioxocyclohexyl)propanoic acid is O=C(O)CCC1CC(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxocyclohexyl)propanoic acid?
The InChIKey is LYRDTOBOTATOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h6H,1-5H2,(H,12,13).
What are the key properties of 3-(2,5-dioxocyclohexyl)propanoic acid?
3-(2,5-dioxocyclohexyl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxocyclohexyl)propanoic acid is sourced from PubChem (CID 13113743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).