[4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate

C17H28O3 — CID 14711404

IUPAC[4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate
SMILESCC(=O)OC(C)C(CC1=C(C)CCCC1(C)C)C(C)=O
InChIInChI=1S/C17H28O3/c1-11-8-7-9-17(5,6)16(11)10-15(12(2)18)13(3)20-14(4)19/h13,15H,7-10H2,1-6H3
InChIKeyXAUGRYFAJQESLZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.06
Rot. Bonds5

About [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate

[4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate (PubChem CID 14711404) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate.

Molecular Properties

Compound Name[4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate
PubChem CID14711404
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate
SMILESCC(=O)OC(C)C(CC1=C(C)CCCC1(C)C)C(C)=O
InChIInChI=1S/C17H28O3/c1-11-8-7-9-17(5,6)16(11)10-15(12(2)18)13(3)20-14(4)19/h13,15H,7-10H2,1-6H3
InChIKeyXAUGRYFAJQESLZ-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.06
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 [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate?
The IUPAC name of [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate (CID 14711404) is [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate.
What is the SMILES notation for [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate?
The canonical SMILES for [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate is CC(=O)OC(C)C(CC1=C(C)CCCC1(C)C)C(C)=O.
What is the InChIKey of [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate?
The InChIKey is XAUGRYFAJQESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-8-7-9-17(5,6)16(11)10-15(12(2)18)13(3)20-14(4)19/h13,15H,7-10H2,1-6H3.
What are the key properties of [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate?
[4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate is sourced from PubChem (CID 14711404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).