acetyl 3-cyclohexylpropanoate

C11H18O3 — CID 175292524

IUPACacetyl 3-cyclohexylpropanoate
SMILESCC(=O)OC(=O)CCC1CCCCC1
InChIInChI=1S/C11H18O3/c1-9(12)14-11(13)8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyKNDRRIKDFLLPHV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.44
Rot. Bonds3

About acetyl 3-cyclohexylpropanoate

acetyl 3-cyclohexylpropanoate (PubChem CID 175292524) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is acetyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Nameacetyl 3-cyclohexylpropanoate
PubChem CID175292524
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameacetyl 3-cyclohexylpropanoate
SMILESCC(=O)OC(=O)CCC1CCCCC1
InChIInChI=1S/C11H18O3/c1-9(12)14-11(13)8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyKNDRRIKDFLLPHV-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 acetyl 3-cyclohexylpropanoate?
The IUPAC name of acetyl 3-cyclohexylpropanoate (CID 175292524) is acetyl 3-cyclohexylpropanoate.
What is the SMILES notation for acetyl 3-cyclohexylpropanoate?
The canonical SMILES for acetyl 3-cyclohexylpropanoate is CC(=O)OC(=O)CCC1CCCCC1.
What is the InChIKey of acetyl 3-cyclohexylpropanoate?
The InChIKey is KNDRRIKDFLLPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(12)14-11(13)8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3.
What are the key properties of acetyl 3-cyclohexylpropanoate?
acetyl 3-cyclohexylpropanoate has a molecular weight of 198.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-cyclohexylpropanoate is sourced from PubChem (CID 175292524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).