[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate

C15H24O2 — CID 126698315

IUPAC[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate
SMILESCC(=O)O/C=C/CC1=C(C)CCC(C(C)C)C1
InChIInChI=1S/C15H24O2/c1-11(2)14-8-7-12(3)15(10-14)6-5-9-17-13(4)16/h5,9,11,14H,6-8,10H2,1-4H3/b9-5+
InChIKeyQFPCSLMKMVJKHU-WEVVVXLNSA-N
MW236.35 g/mol
LogP4.23
Rot. Bonds4

About [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate

[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate (PubChem CID 126698315) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate
PubChem CID126698315
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate
SMILESCC(=O)O/C=C/CC1=C(C)CCC(C(C)C)C1
InChIInChI=1S/C15H24O2/c1-11(2)14-8-7-12(3)15(10-14)6-5-9-17-13(4)16/h5,9,11,14H,6-8,10H2,1-4H3/b9-5+
InChIKeyQFPCSLMKMVJKHU-WEVVVXLNSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate?
The IUPAC name of [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate (CID 126698315) is [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate.
What is the SMILES notation for [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate?
The canonical SMILES for [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate is CC(=O)O/C=C/CC1=C(C)CCC(C(C)C)C1.
What is the InChIKey of [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate?
The InChIKey is QFPCSLMKMVJKHU-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)14-8-7-12(3)15(10-14)6-5-9-17-13(4)16/h5,9,11,14H,6-8,10H2,1-4H3/b9-5+.
What are the key properties of [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate?
[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate has a molecular weight of 236.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate is sourced from PubChem (CID 126698315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).