3-(2-methylhexyl)cyclohex-2-en-1-one

C13H22O — CID 102046496

IUPAC3-(2-methylhexyl)cyclohex-2-en-1-one
SMILESCCCCC(C)CC1=CC(=O)CCC1
InChIInChI=1S/C13H22O/c1-3-4-6-11(2)9-12-7-5-8-13(14)10-12/h10-11H,3-9H2,1-2H3
InChIKeyMKELPRGWZPPJES-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds5

About 3-(2-methylhexyl)cyclohex-2-en-1-one

3-(2-methylhexyl)cyclohex-2-en-1-one (PubChem CID 102046496) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(2-methylhexyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylhexyl)cyclohex-2-en-1-one
PubChem CID102046496
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(2-methylhexyl)cyclohex-2-en-1-one
SMILESCCCCC(C)CC1=CC(=O)CCC1
InChIInChI=1S/C13H22O/c1-3-4-6-11(2)9-12-7-5-8-13(14)10-12/h10-11H,3-9H2,1-2H3
InChIKeyMKELPRGWZPPJES-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhexyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(2-methylhexyl)cyclohex-2-en-1-one (CID 102046496) is 3-(2-methylhexyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-methylhexyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-methylhexyl)cyclohex-2-en-1-one is CCCCC(C)CC1=CC(=O)CCC1.
What is the InChIKey of 3-(2-methylhexyl)cyclohex-2-en-1-one?
The InChIKey is MKELPRGWZPPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-4-6-11(2)9-12-7-5-8-13(14)10-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-(2-methylhexyl)cyclohex-2-en-1-one?
3-(2-methylhexyl)cyclohex-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhexyl)cyclohex-2-en-1-one is sourced from PubChem (CID 102046496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).