ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate

C14H22O3 — CID 58237257

IUPACethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCC(C(C)=O)C1
InChIInChI=1S/C14H22O3/c1-4-8-14(13(16)17-5-2)9-6-7-12(10-14)11(3)15/h4,12H,1,5-10H2,2-3H3
InChIKeyBLUVWIQCQRBFGH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds5

About ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 58237257) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID58237257
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCC(C(C)=O)C1
InChIInChI=1S/C14H22O3/c1-4-8-14(13(16)17-5-2)9-6-7-12(10-14)11(3)15/h4,12H,1,5-10H2,2-3H3
InChIKeyBLUVWIQCQRBFGH-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate (CID 58237257) is ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCCC(C(C)=O)C1.
What is the InChIKey of ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is BLUVWIQCQRBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-8-14(13(16)17-5-2)9-6-7-12(10-14)11(3)15/h4,12H,1,5-10H2,2-3H3.
What are the key properties of ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 58237257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).