(3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone

C13H16O2 — CID 174765382

IUPAC(3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone
SMILESC=CC1C=CC(OCCCC)=CC1=C=O
InChIInChI=1S/C13H16O2/c1-3-5-8-15-13-7-6-11(4-2)12(9-13)10-14/h4,6-7,9,11H,2-3,5,8H2,1H3
InChIKeyVABBHMMXEBJNEO-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.82
Rot. Bonds5

About (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone

(3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone (PubChem CID 174765382) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone.

Molecular Properties

Compound Name(3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone
PubChem CID174765382
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone
SMILESC=CC1C=CC(OCCCC)=CC1=C=O
InChIInChI=1S/C13H16O2/c1-3-5-8-15-13-7-6-11(4-2)12(9-13)10-14/h4,6-7,9,11H,2-3,5,8H2,1H3
InChIKeyVABBHMMXEBJNEO-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone?
The IUPAC name of (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone (CID 174765382) is (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone.
What is the SMILES notation for (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone?
The canonical SMILES for (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone is C=CC1C=CC(OCCCC)=CC1=C=O.
What is the InChIKey of (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone?
The InChIKey is VABBHMMXEBJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-8-15-13-7-6-11(4-2)12(9-13)10-14/h4,6-7,9,11H,2-3,5,8H2,1H3.
What are the key properties of (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone?
(3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone has a molecular weight of 204.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone is sourced from PubChem (CID 174765382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).