3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate

C14H22O3 — CID 156666493

IUPAC3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate
SMILESCC(=O)OCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-10-12(6-5-9-17-11(2)15)14(3,4)8-7-13(10)16/h5-9H2,1-4H3
InChIKeyKDNGBIPMYRHRRB-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds4

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

3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate (PubChem CID 156666493) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate.

Molecular Properties

Compound Name3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate
PubChem CID156666493
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate
SMILESCC(=O)OCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-10-12(6-5-9-17-11(2)15)14(3,4)8-7-13(10)16/h5-9H2,1-4H3
InChIKeyKDNGBIPMYRHRRB-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate?
The IUPAC name of 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate (CID 156666493) is 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate.
What is the SMILES notation for 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate?
The canonical SMILES for 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate is CC(=O)OCCCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate?
The InChIKey is KDNGBIPMYRHRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-12(6-5-9-17-11(2)15)14(3,4)8-7-13(10)16/h5-9H2,1-4H3.
What are the key properties of 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate?
3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)propyl acetate is sourced from PubChem (CID 156666493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).