2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one

C15H26O — CID 70993941

IUPAC2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one
SMILESCCC(C)CCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C15H26O/c1-6-11(2)7-8-13-12(3)14(16)9-10-15(13,4)5/h11H,6-10H2,1-5H3
InChIKeyQZPKSNSAANOLQE-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.52
Rot. Bonds4

About 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one

2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one (PubChem CID 70993941) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one
PubChem CID70993941
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one
SMILESCCC(C)CCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C15H26O/c1-6-11(2)7-8-13-12(3)14(16)9-10-15(13,4)5/h11H,6-10H2,1-5H3
InChIKeyQZPKSNSAANOLQE-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one (CID 70993941) is 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one is CCC(C)CCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one?
The InChIKey is QZPKSNSAANOLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-6-11(2)7-8-13-12(3)14(16)9-10-15(13,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one?
2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one has a molecular weight of 222.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one is sourced from PubChem (CID 70993941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).