butyl 3-acetylcyclohexane-1-carboxylate

C13H22O3 — CID 22123713

IUPACbutyl 3-acetylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCCC(C(C)=O)C1
InChIInChI=1S/C13H22O3/c1-3-4-8-16-13(15)12-7-5-6-11(9-12)10(2)14/h11-12H,3-9H2,1-2H3
InChIKeyBBOCAUGKXFTLMP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.73
Rot. Bonds5

About butyl 3-acetylcyclohexane-1-carboxylate

butyl 3-acetylcyclohexane-1-carboxylate (PubChem CID 22123713) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is butyl 3-acetylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-acetylcyclohexane-1-carboxylate
PubChem CID22123713
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebutyl 3-acetylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCCC(C(C)=O)C1
InChIInChI=1S/C13H22O3/c1-3-4-8-16-13(15)12-7-5-6-11(9-12)10(2)14/h11-12H,3-9H2,1-2H3
InChIKeyBBOCAUGKXFTLMP-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477

Frequently Asked Questions

What is the IUPAC name of butyl 3-acetylcyclohexane-1-carboxylate?
The IUPAC name of butyl 3-acetylcyclohexane-1-carboxylate (CID 22123713) is butyl 3-acetylcyclohexane-1-carboxylate.
What is the SMILES notation for butyl 3-acetylcyclohexane-1-carboxylate?
The canonical SMILES for butyl 3-acetylcyclohexane-1-carboxylate is CCCCOC(=O)C1CCCC(C(C)=O)C1.
What is the InChIKey of butyl 3-acetylcyclohexane-1-carboxylate?
The InChIKey is BBOCAUGKXFTLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-8-16-13(15)12-7-5-6-11(9-12)10(2)14/h11-12H,3-9H2,1-2H3.
What are the key properties of butyl 3-acetylcyclohexane-1-carboxylate?
butyl 3-acetylcyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-acetylcyclohexane-1-carboxylate is sourced from PubChem (CID 22123713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).