2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one

C15H24O3 — CID 70485480

IUPAC2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one
SMILESCCCCOC1=CC(C)=CC(OCCCC)C1=O
InChIInChI=1S/C15H24O3/c1-4-6-8-17-13-10-12(3)11-14(15(13)16)18-9-7-5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyCYACIPSILDYZTH-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds8

About 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one

2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one (PubChem CID 70485480) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one
PubChem CID70485480
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one
SMILESCCCCOC1=CC(C)=CC(OCCCC)C1=O
InChIInChI=1S/C15H24O3/c1-4-6-8-17-13-10-12(3)11-14(15(13)16)18-9-7-5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyCYACIPSILDYZTH-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one (CID 70485480) is 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one is CCCCOC1=CC(C)=CC(OCCCC)C1=O.
What is the InChIKey of 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one?
The InChIKey is CYACIPSILDYZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-6-8-17-13-10-12(3)11-14(15(13)16)18-9-7-5-2/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one?
2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70485480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).