[6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate

C16H26O3 — CID 67947027

IUPAC[6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate
SMILESCC(=O)OCCCC(C)C(C)C(=O)C1=CCCCC1
InChIInChI=1S/C16H26O3/c1-12(8-7-11-19-14(3)17)13(2)16(18)15-9-5-4-6-10-15/h9,12-13H,4-8,10-11H2,1-3H3
InChIKeyISRSQHQASFGFSS-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds7

About [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate

[6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate (PubChem CID 67947027) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate.

Molecular Properties

Compound Name[6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate
PubChem CID67947027
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate
SMILESCC(=O)OCCCC(C)C(C)C(=O)C1=CCCCC1
InChIInChI=1S/C16H26O3/c1-12(8-7-11-19-14(3)17)13(2)16(18)15-9-5-4-6-10-15/h9,12-13H,4-8,10-11H2,1-3H3
InChIKeyISRSQHQASFGFSS-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
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 [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate?
The IUPAC name of [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate (CID 67947027) is [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate.
What is the SMILES notation for [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate?
The canonical SMILES for [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate is CC(=O)OCCCC(C)C(C)C(=O)C1=CCCCC1.
What is the InChIKey of [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate?
The InChIKey is ISRSQHQASFGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(8-7-11-19-14(3)17)13(2)16(18)15-9-5-4-6-10-15/h9,12-13H,4-8,10-11H2,1-3H3.
What are the key properties of [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate?
[6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexen-1-yl)-4,5-dimethyl-6-oxohexyl] acetate is sourced from PubChem (CID 67947027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).