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

C13H16ClFO2 — CID 163655679

IUPAC1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESC=CC1(C)C(F)=C(Cl)C=C(C(C)=O)C1OCC
InChIInChI=1S/C13H16ClFO2/c1-5-13(4)11(15)10(14)7-9(8(3)16)12(13)17-6-2/h5,7,12H,1,6H2,2-4H3
InChIKeyIPZVYEJEVGKOPL-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.53
Rot. Bonds4

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

1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 163655679) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID163655679
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESC=CC1(C)C(F)=C(Cl)C=C(C(C)=O)C1OCC
InChIInChI=1S/C13H16ClFO2/c1-5-13(4)11(15)10(14)7-9(8(3)16)12(13)17-6-2/h5,7,12H,1,6H2,2-4H3
InChIKeyIPZVYEJEVGKOPL-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320238
4,4-Dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one
CID 18320364
5-Butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 142667461
1-(3-Chloro-5-ethenyl-6-ethoxy-1-methylcyclohexa-2,4-dien-1-yl)ethanone
CID 142799237

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone (CID 163655679) is 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone is C=CC1(C)C(F)=C(Cl)C=C(C(C)=O)C1OCC.
What is the InChIKey of 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is IPZVYEJEVGKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-5-13(4)11(15)10(14)7-9(8(3)16)12(13)17-6-2/h5,7,12H,1,6H2,2-4H3.
What are the key properties of 1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
1-(3-chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 258.72 g/mol, XLogP of 3.53, 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-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 163655679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).