6-(2,4-dimethylphenyl)hex-5-enyl acetate

C16H22O2 — CID 72594663

IUPAC6-(2,4-dimethylphenyl)hex-5-enyl acetate
SMILESCC(=O)OCCCCC=Cc1ccc(C)cc1C
InChIInChI=1S/C16H22O2/c1-13-9-10-16(14(2)12-13)8-6-4-5-7-11-18-15(3)17/h6,8-10,12H,4-5,7,11H2,1-3H3
InChIKeyQLGCRBZMPQHERS-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.05
Rot. Bonds6

About 6-(2,4-dimethylphenyl)hex-5-enyl acetate

6-(2,4-dimethylphenyl)hex-5-enyl acetate (PubChem CID 72594663) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)hex-5-enyl acetate.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)hex-5-enyl acetate
PubChem CID72594663
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name6-(2,4-dimethylphenyl)hex-5-enyl acetate
SMILESCC(=O)OCCCCC=Cc1ccc(C)cc1C
InChIInChI=1S/C16H22O2/c1-13-9-10-16(14(2)12-13)8-6-4-5-7-11-18-15(3)17/h6,8-10,12H,4-5,7,11H2,1-3H3
InChIKeyQLGCRBZMPQHERS-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,4-dimethylphenyl)hex-5-enyl acetate?
The IUPAC name of 6-(2,4-dimethylphenyl)hex-5-enyl acetate (CID 72594663) is 6-(2,4-dimethylphenyl)hex-5-enyl acetate.
What is the SMILES notation for 6-(2,4-dimethylphenyl)hex-5-enyl acetate?
The canonical SMILES for 6-(2,4-dimethylphenyl)hex-5-enyl acetate is CC(=O)OCCCCC=Cc1ccc(C)cc1C.
What is the InChIKey of 6-(2,4-dimethylphenyl)hex-5-enyl acetate?
The InChIKey is QLGCRBZMPQHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13-9-10-16(14(2)12-13)8-6-4-5-7-11-18-15(3)17/h6,8-10,12H,4-5,7,11H2,1-3H3.
What are the key properties of 6-(2,4-dimethylphenyl)hex-5-enyl acetate?
6-(2,4-dimethylphenyl)hex-5-enyl acetate has a molecular weight of 246.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)hex-5-enyl acetate is sourced from PubChem (CID 72594663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).