1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate

C15H24O2 — CID 54340626

IUPAC1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate
SMILESC=CCCC(OC(C)=O)C1=CCCC(C)(C)C1
InChIInChI=1S/C15H24O2/c1-5-6-9-14(17-12(2)16)13-8-7-10-15(3,4)11-13/h5,8,14H,1,6-7,9-11H2,2-4H3
InChIKeyTYRPNEYATMJLNE-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds5

About 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate

1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate (PubChem CID 54340626) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate.

Molecular Properties

Compound Name1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate
PubChem CID54340626
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate
SMILESC=CCCC(OC(C)=O)C1=CCCC(C)(C)C1
InChIInChI=1S/C15H24O2/c1-5-6-9-14(17-12(2)16)13-8-7-10-15(3,4)11-13/h5,8,14H,1,6-7,9-11H2,2-4H3
InChIKeyTYRPNEYATMJLNE-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate?
The IUPAC name of 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate (CID 54340626) is 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate.
What is the SMILES notation for 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate?
The canonical SMILES for 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate is C=CCCC(OC(C)=O)C1=CCCC(C)(C)C1.
What is the InChIKey of 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate?
The InChIKey is TYRPNEYATMJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-9-14(17-12(2)16)13-8-7-10-15(3,4)11-13/h5,8,14H,1,6-7,9-11H2,2-4H3.
What are the key properties of 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate?
1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate has a molecular weight of 236.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylcyclohexen-1-yl)pent-4-enyl acetate is sourced from PubChem (CID 54340626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).