2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid

C13H22O3 — CID 21104373

IUPAC2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid
SMILESCCCC1(CCC)CCCC(C(=O)O)C1=O
InChIInChI=1S/C13H22O3/c1-3-7-13(8-4-2)9-5-6-10(11(13)14)12(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyYUVJZQDQNLXMFE-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.03
Rot. Bonds5

About 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid

2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid (PubChem CID 21104373) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid
PubChem CID21104373
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid
SMILESCCCC1(CCC)CCCC(C(=O)O)C1=O
InChIInChI=1S/C13H22O3/c1-3-7-13(8-4-2)9-5-6-10(11(13)14)12(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyYUVJZQDQNLXMFE-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid (CID 21104373) is 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid is CCCC1(CCC)CCCC(C(=O)O)C1=O.
What is the InChIKey of 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid?
The InChIKey is YUVJZQDQNLXMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-7-13(8-4-2)9-5-6-10(11(13)14)12(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid?
2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3,3-dipropylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 21104373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).