4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one

C15H24O2 — CID 67419622

IUPAC4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
SMILESCC1=CCC=CC1COCC(=O)CC(C)(C)C
InChIInChI=1S/C15H24O2/c1-12-7-5-6-8-13(12)10-17-11-14(16)9-15(2,3)4/h6-8,13H,5,9-11H2,1-4H3
InChIKeyVBHQWVLYSVNSDM-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.53
Rot. Bonds5

About 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one

4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one (PubChem CID 67419622) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
PubChem CID67419622
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
SMILESCC1=CCC=CC1COCC(=O)CC(C)(C)C
InChIInChI=1S/C15H24O2/c1-12-7-5-6-8-13(12)10-17-11-14(16)9-15(2,3)4/h6-8,13H,5,9-11H2,1-4H3
InChIKeyVBHQWVLYSVNSDM-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one (CID 67419622) is 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one is CC1=CCC=CC1COCC(=O)CC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
The InChIKey is VBHQWVLYSVNSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12-7-5-6-8-13(12)10-17-11-14(16)9-15(2,3)4/h6-8,13H,5,9-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one is sourced from PubChem (CID 67419622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).