1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone

C20H28O — CID 167097677

IUPAC1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone
SMILESCCCc1cc(C)c(C2C=C(C)CCC2)c(C)c1C(C)=O
InChIInChI=1S/C20H28O/c1-6-8-17-12-14(3)19(15(4)20(17)16(5)21)18-10-7-9-13(2)11-18/h11-12,18H,6-10H2,1-5H3
InChIKeyPCXWUGNSYYLKMT-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.67
Rot. Bonds4

About 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone

1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone (PubChem CID 167097677) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone
PubChem CID167097677
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone
SMILESCCCc1cc(C)c(C2C=C(C)CCC2)c(C)c1C(C)=O
InChIInChI=1S/C20H28O/c1-6-8-17-12-14(3)19(15(4)20(17)16(5)21)18-10-7-9-13(2)11-18/h11-12,18H,6-10H2,1-5H3
InChIKeyPCXWUGNSYYLKMT-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone (CID 167097677) is 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone is CCCc1cc(C)c(C2C=C(C)CCC2)c(C)c1C(C)=O.
What is the InChIKey of 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone?
The InChIKey is PCXWUGNSYYLKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-6-8-17-12-14(3)19(15(4)20(17)16(5)21)18-10-7-9-13(2)11-18/h11-12,18H,6-10H2,1-5H3.
What are the key properties of 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone?
1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone has a molecular weight of 284.44 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-3-(3-methylcyclohex-2-en-1-yl)-6-propylphenyl]ethanone is sourced from PubChem (CID 167097677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).