1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone

C17H30O2 — CID 22119580

IUPAC1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCOC(C)(C)CCCC1=CCC(C)(C(C)=O)C(C)C1
InChIInChI=1S/C17H30O2/c1-13-12-15(8-7-10-16(3,4)19-6)9-11-17(13,5)14(2)18/h9,13H,7-8,10-12H2,1-6H3
InChIKeyFKLRHIWKLDJKRN-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.53
Rot. Bonds6

About 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone

1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 22119580) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone
PubChem CID22119580
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCOC(C)(C)CCCC1=CCC(C)(C(C)=O)C(C)C1
InChIInChI=1S/C17H30O2/c1-13-12-15(8-7-10-16(3,4)19-6)9-11-17(13,5)14(2)18/h9,13H,7-8,10-12H2,1-6H3
InChIKeyFKLRHIWKLDJKRN-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone (CID 22119580) is 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone is COC(C)(C)CCCC1=CCC(C)(C(C)=O)C(C)C1.
What is the InChIKey of 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is FKLRHIWKLDJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-13-12-15(8-7-10-16(3,4)19-6)9-11-17(13,5)14(2)18/h9,13H,7-8,10-12H2,1-6H3.
What are the key properties of 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 266.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 22119580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).