4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one

C15H26O — CID 153373674

IUPAC4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one
SMILESCC(=O)CCC1CC=C(CC(C)C)CC1C
InChIInChI=1S/C15H26O/c1-11(2)9-14-6-8-15(12(3)10-14)7-5-13(4)16/h6,11-12,15H,5,7-10H2,1-4H3
InChIKeyKXZCUMXIVSZZKE-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds5

About 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one

4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one (PubChem CID 153373674) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one
PubChem CID153373674
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one
SMILESCC(=O)CCC1CC=C(CC(C)C)CC1C
InChIInChI=1S/C15H26O/c1-11(2)9-14-6-8-15(12(3)10-14)7-5-13(4)16/h6,11-12,15H,5,7-10H2,1-4H3
InChIKeyKXZCUMXIVSZZKE-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(+)-Nootkatone
CID 1268142
(+-)-Piperitone
CID 6987
DIHYDRO-beta-IONONE
CID 519382
(+)-Dihydrocarvone
CID 22227
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
Tetrahydro-pseudo-ionone
CID 102604
1-p-Menthen-9-al
CID 520440
alpha-Damascone
CID 520506
Piperitone, L-
CID 107561
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
2-(3,7-Dimethyl-2,6-octadienyl)cyclopentanone
CID 6437428
1,6-Dihydrocarvone
CID 24473

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one?
The IUPAC name of 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one (CID 153373674) is 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one.
What is the SMILES notation for 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one?
The canonical SMILES for 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one is CC(=O)CCC1CC=C(CC(C)C)CC1C.
What is the InChIKey of 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one?
The InChIKey is KXZCUMXIVSZZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)9-14-6-8-15(12(3)10-14)7-5-13(4)16/h6,11-12,15H,5,7-10H2,1-4H3.
What are the key properties of 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one?
4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one has a molecular weight of 222.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one is sourced from PubChem (CID 153373674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).