[6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone

C13H16O2 — CID 174764977

IUPAC[6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone
SMILESC=CC1C=CC(OCC(C)C)=CC1=C=O
InChIInChI=1S/C13H16O2/c1-4-11-5-6-13(7-12(11)8-14)15-9-10(2)3/h4-7,10-11H,1,9H2,2-3H3
InChIKeyAYHMYIFVGBZXJJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.67
Rot. Bonds4

About [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone

[6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 174764977) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID174764977
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone
SMILESC=CC1C=CC(OCC(C)C)=CC1=C=O
InChIInChI=1S/C13H16O2/c1-4-11-5-6-13(7-12(11)8-14)15-9-10(2)3/h4-7,10-11H,1,9H2,2-3H3
InChIKeyAYHMYIFVGBZXJJ-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone (CID 174764977) is [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone is C=CC1C=CC(OCC(C)C)=CC1=C=O.
What is the InChIKey of [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is AYHMYIFVGBZXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-11-5-6-13(7-12(11)8-14)15-9-10(2)3/h4-7,10-11H,1,9H2,2-3H3.
What are the key properties of [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone?
[6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 204.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 174764977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).