4-oxocycloheptane-1-carboxylic acid

C8H12O3 — CID 53402610

IUPAC4-oxocycloheptane-1-carboxylic acid
SMILESO=C1CCCC(C(=O)O)CC1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h6H,1-5H2,(H,10,11)
InChIKeyTUHVNUTVSDQMJV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.22
Rot. Bonds1

About 4-oxocycloheptane-1-carboxylic acid

4-oxocycloheptane-1-carboxylic acid (PubChem CID 53402610) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-oxocycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-oxocycloheptane-1-carboxylic acid
PubChem CID53402610
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-oxocycloheptane-1-carboxylic acid
SMILESO=C1CCCC(C(=O)O)CC1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h6H,1-5H2,(H,10,11)
InChIKeyTUHVNUTVSDQMJV-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cycloheptanecarboxylic acid
CID 15091
4-Oxocyclohexanecarboxylic acid
CID 192730
2-(3-Oxocyclopentyl)acetic acid
CID 274428
3,7-Dimethyl-6-oxooctanoic acid
CID 12313856
3-Oxocycloheptane-1-carboxylic acid
CID 12924367
2-Cycloheptylacetic acid
CID 227401
[(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
9-Cycloheptylnonanoic acid
CID 86181572
8-Methyl-5-oxo-nonanoic acid
CID 132543963

Frequently Asked Questions

What is the IUPAC name of 4-oxocycloheptane-1-carboxylic acid?
The IUPAC name of 4-oxocycloheptane-1-carboxylic acid (CID 53402610) is 4-oxocycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-oxocycloheptane-1-carboxylic acid?
The canonical SMILES for 4-oxocycloheptane-1-carboxylic acid is O=C1CCCC(C(=O)O)CC1.
What is the InChIKey of 4-oxocycloheptane-1-carboxylic acid?
The InChIKey is TUHVNUTVSDQMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h6H,1-5H2,(H,10,11).
What are the key properties of 4-oxocycloheptane-1-carboxylic acid?
4-oxocycloheptane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxocycloheptane-1-carboxylic acid is sourced from PubChem (CID 53402610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).