1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

C15H24O2 — CID 67369557

IUPAC1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C=CCC=C1C
InChIInChI=1S/C15H24O2/c1-12-8-6-7-9-15(12,11-17-5)13(16)10-14(2,3)4/h7-9H,6,10-11H2,1-5H3
InChIKeyQVIGSJRQAMYUCD-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67369557) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67369557
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C=CCC=C1C
InChIInChI=1S/C15H24O2/c1-12-8-6-7-9-15(12,11-17-5)13(16)10-14(2,3)4/h7-9H,6,10-11H2,1-5H3
InChIKeyQVIGSJRQAMYUCD-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
CID 24858886
methyl (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
CID 101860371
3-Ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one
CID 20501815
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67367971
3-Ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67368141
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67368463
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369064
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67369075
1-[2-(2-Methoxyethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369556
3-Ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67369623
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]nonan-1-one
CID 67369666
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67369839

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (CID 67369557) is 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is COCC1(C(=O)CC(C)(C)C)C=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is QVIGSJRQAMYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12-8-6-7-9-15(12,11-17-5)13(16)10-14(2,3)4/h7-9H,6,10-11H2,1-5H3.
What are the key properties of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67369557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).