3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate

C14H24O2 — CID 156666491

IUPAC3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate
SMILESCC(=O)OCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-11-7-5-9-14(3,4)13(11)8-6-10-16-12(2)15/h5-10H2,1-4H3
InChIKeyFVDUAHXTYAMYGM-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.86
Rot. Bonds4

About 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate

3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate (PubChem CID 156666491) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate.

Molecular Properties

Compound Name3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate
PubChem CID156666491
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate
SMILESCC(=O)OCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-11-7-5-9-14(3,4)13(11)8-6-10-16-12(2)15/h5-10H2,1-4H3
InChIKeyFVDUAHXTYAMYGM-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate?
The IUPAC name of 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate (CID 156666491) is 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate.
What is the SMILES notation for 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate?
The canonical SMILES for 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate is CC(=O)OCCCC1=C(C)CCCC1(C)C.
What is the InChIKey of 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate?
The InChIKey is FVDUAHXTYAMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11-7-5-9-14(3,4)13(11)8-6-10-16-12(2)15/h5-10H2,1-4H3.
What are the key properties of 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate?
3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate has a molecular weight of 224.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethylcyclohexen-1-yl)propyl acetate is sourced from PubChem (CID 156666491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).