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

C14H24O — CID 586301

IUPAC2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one
SMILESCC1=C(CCC(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C14H24O/c1-10(2)6-7-12-11(3)13(15)8-9-14(12,4)5/h10H,6-9H2,1-5H3
InChIKeyQMUFRTAEUWRLRT-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.13
Rot. Bonds3

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

2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one (PubChem CID 586301) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one
PubChem CID586301
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one
SMILESCC1=C(CCC(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C14H24O/c1-10(2)6-7-12-11(3)13(15)8-9-14(12,4)5/h10H,6-9H2,1-5H3
InChIKeyQMUFRTAEUWRLRT-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.13
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-methylbutyl)cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one (CID 586301) is 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one is CC1=C(CCC(C)C)C(C)(C)CCC1=O.
What is the InChIKey of 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one?
The InChIKey is QMUFRTAEUWRLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-10(2)6-7-12-11(3)13(15)8-9-14(12,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one?
2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one has a molecular weight of 208.34 g/mol, XLogP of 4.13, 3 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-methylbutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 586301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).