1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone

C13H17ClO2 — CID 142799237

IUPAC1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILESC=CC1=CC(Cl)=CC(C)(C(C)=O)C1OCC
InChIInChI=1S/C13H17ClO2/c1-5-10-7-11(14)8-13(4,9(3)15)12(10)16-6-2/h5,7-8,12H,1,6H2,2-4H3
InChIKeyMXOVZQNZOBEDNV-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.24
Rot. Bonds4

About 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone

1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 142799237) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID142799237
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILESC=CC1=CC(Cl)=CC(C)(C(C)=O)C1OCC
InChIInChI=1S/C13H17ClO2/c1-5-10-7-11(14)8-13(4,9(3)15)12(10)16-6-2/h5,7-8,12H,1,6H2,2-4H3
InChIKeyMXOVZQNZOBEDNV-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163655679
7-Tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one
CID 90292035
Ethyl 6-methoxy-1-propylcyclohexa-2,4-diene-1-carboxylate
CID 141525635

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone (CID 142799237) is 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone is C=CC1=CC(Cl)=CC(C)(C(C)=O)C1OCC.
What is the InChIKey of 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is MXOVZQNZOBEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-5-10-7-11(14)8-13(4,9(3)15)12(10)16-6-2/h5,7-8,12H,1,6H2,2-4H3.
What are the key properties of 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone?
1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 240.73 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 142799237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).