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

C13H18O4 — CID 100982213

IUPAC6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
SMILESC=CCCOC1(OC)C=C(C)C=C(OC)C1=O
InChIInChI=1S/C13H18O4/c1-5-6-7-17-13(16-4)9-10(2)8-11(15-3)12(13)14/h5,8-9H,1,6-7H2,2-4H3
InChIKeyIDKFRCXZVXEEQP-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds6

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

6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one (PubChem CID 100982213) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
PubChem CID100982213
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
SMILESC=CCCOC1(OC)C=C(C)C=C(OC)C1=O
InChIInChI=1S/C13H18O4/c1-5-6-7-17-13(16-4)9-10(2)8-11(15-3)12(13)14/h5,8-9H,1,6-7H2,2-4H3
InChIKeyIDKFRCXZVXEEQP-UHFFFAOYSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one (CID 100982213) is 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one is C=CCCOC1(OC)C=C(C)C=C(OC)C1=O.
What is the InChIKey of 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
The InChIKey is IDKFRCXZVXEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-6-7-17-13(16-4)9-10(2)8-11(15-3)12(13)14/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enoxy-2,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 100982213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).