6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one

C12H16O3 — CID 101210340

IUPAC6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one
SMILESC=CCCOC1(OC)C=CC=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-4-5-9-15-12(14-3)8-6-7-10(2)11(12)13/h4,6-8H,1,5,9H2,2-3H3
InChIKeyXTTAUYIYXCDFCN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds5

About 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one

6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 101210340) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one
PubChem CID101210340
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one
SMILESC=CCCOC1(OC)C=CC=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-4-5-9-15-12(14-3)8-6-7-10(2)11(12)13/h4,6-8H,1,5,9H2,2-3H3
InChIKeyXTTAUYIYXCDFCN-UHFFFAOYSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one (CID 101210340) is 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one is C=CCCOC1(OC)C=CC=C(C)C1=O.
What is the InChIKey of 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is XTTAUYIYXCDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-9-15-12(14-3)8-6-7-10(2)11(12)13/h4,6-8H,1,5,9H2,2-3H3.
What are the key properties of 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one?
6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enoxy-6-methoxy-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101210340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).