1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one

C12H18O — CID 12828212

IUPAC1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1C=CC=CC1
InChIInChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-7,10H,8-9H2,1-3H3
InChIKeyKECUCNQLEHOMJE-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.12
Rot. Bonds2

About 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one

1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one (PubChem CID 12828212) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one
PubChem CID12828212
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1C=CC=CC1
InChIInChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-7,10H,8-9H2,1-3H3
InChIKeyKECUCNQLEHOMJE-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-N-ethylacetamide
CID 54481215
1-cyclohexa-2,4-dien-1-yl-2-methylpropan-2-ol
CID 12596377
5-(2-methylprop-2-enyl)cyclohexa-1,3-diene
CID 12596386
1-cyclohexa-2,4-dien-1-yl-3-phenylpropan-2-one
CID 70951910
5-propylcyclohexa-1,3-diene
CID 13212987
(E)-5-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-2-ol
CID 10559238
3-cyclohexa-2,4-dien-1-yl-N-propan-2-ylprop-1-en-2-amine
CID 129144726
5-[(2Z,4Z)-2-methylhexa-2,4-dienyl]cyclohexa-1,3-diene
CID 143194687
3-(cyclohexa-2,4-dien-1-ylmethyl)-2,4-dimethylpentan-3-ol
CID 102386981
4-cyclohexa-2,4-dien-1-ylbutanamide
CID 138478327
5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene
CID 164675018
N-(1-cyclohexa-2,4-dien-1-yl-2-methylbutan-2-yl)propan-2-imine
CID 90695649

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one (CID 12828212) is 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC1C=CC=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one?
The InChIKey is KECUCNQLEHOMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one?
1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one has a molecular weight of 178.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12828212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).