ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate

C16H24O4 — CID 11822021

IUPACethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OC(C)=O)C(CC=C(C)C)CCC1
InChIInChI=1S/C16H24O4/c1-5-19-16(18)14-8-6-7-13(10-9-11(2)3)15(14)20-12(4)17/h9,13H,5-8,10H2,1-4H3
InChIKeyOKHFCACTDAYESC-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate

ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate (PubChem CID 11822021) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate
PubChem CID11822021
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OC(C)=O)C(CC=C(C)C)CCC1
InChIInChI=1S/C16H24O4/c1-5-19-16(18)14-8-6-7-13(10-9-11(2)3)15(14)20-12(4)17/h9,13H,5-8,10H2,1-4H3
InChIKeyOKHFCACTDAYESC-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate (CID 11822021) is ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate is CCOC(=O)C1=C(OC(C)=O)C(CC=C(C)C)CCC1.
What is the InChIKey of ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate?
The InChIKey is OKHFCACTDAYESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-16(18)14-8-6-7-13(10-9-11(2)3)15(14)20-12(4)17/h9,13H,5-8,10H2,1-4H3.
What are the key properties of ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate?
ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 11822021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).