5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one

C11H14O2 — CID 173320236

IUPAC5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one
SMILESCC=CCC1=CC=CC(=O)C1OC
InChIInChI=1S/C11H14O2/c1-3-4-6-9-7-5-8-10(12)11(9)13-2/h3-5,7-8,11H,6H2,1-2H3
InChIKeyUKAYGJSYAOELJA-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds3

About 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one

5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one (PubChem CID 173320236) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one
PubChem CID173320236
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one
SMILESCC=CCC1=CC=CC(=O)C1OC
InChIInChI=1S/C11H14O2/c1-3-4-6-9-7-5-8-10(12)11(9)13-2/h3-5,7-8,11H,6H2,1-2H3
InChIKeyUKAYGJSYAOELJA-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.03
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 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one (CID 173320236) is 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one is CC=CCC1=CC=CC(=O)C1OC.
What is the InChIKey of 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is UKAYGJSYAOELJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-4-6-9-7-5-8-10(12)11(9)13-2/h3-5,7-8,11H,6H2,1-2H3.
What are the key properties of 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one?
5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enyl-6-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173320236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).