2-chloro-3-ethoxycyclohex-2-en-1-one

C8H11ClO2 — CID 45116912

IUPAC2-chloro-3-ethoxycyclohex-2-en-1-one
SMILESCCOC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C8H11ClO2/c1-2-11-7-5-3-4-6(10)8(7)9/h2-5H2,1H3
InChIKeyVVCFRWPRZWRWTH-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.23
Rot. Bonds2

About 2-chloro-3-ethoxycyclohex-2-en-1-one

2-chloro-3-ethoxycyclohex-2-en-1-one (PubChem CID 45116912) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-3-ethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-ethoxycyclohex-2-en-1-one
PubChem CID45116912
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-chloro-3-ethoxycyclohex-2-en-1-one
SMILESCCOC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C8H11ClO2/c1-2-11-7-5-3-4-6(10)8(7)9/h2-5H2,1H3
InChIKeyVVCFRWPRZWRWTH-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethoxycyclohex-2-en-1-one?
The IUPAC name of 2-chloro-3-ethoxycyclohex-2-en-1-one (CID 45116912) is 2-chloro-3-ethoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-3-ethoxycyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-3-ethoxycyclohex-2-en-1-one is CCOC1=C(Cl)C(=O)CCC1.
What is the InChIKey of 2-chloro-3-ethoxycyclohex-2-en-1-one?
The InChIKey is VVCFRWPRZWRWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-2-11-7-5-3-4-6(10)8(7)9/h2-5H2,1H3.
What are the key properties of 2-chloro-3-ethoxycyclohex-2-en-1-one?
2-chloro-3-ethoxycyclohex-2-en-1-one has a molecular weight of 174.63 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethoxycyclohex-2-en-1-one is sourced from PubChem (CID 45116912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).