2-chloro-5-ethylcyclohexene-1-carboxylic acid

C9H13ClO2 — CID 43154596

IUPAC2-chloro-5-ethylcyclohexene-1-carboxylic acid
SMILESCCC1CCC(Cl)=C(C(=O)O)C1
InChIInChI=1S/C9H13ClO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyIGPDNYDQZOLUSV-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.77
Rot. Bonds2

About 2-chloro-5-ethylcyclohexene-1-carboxylic acid

2-chloro-5-ethylcyclohexene-1-carboxylic acid (PubChem CID 43154596) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 2-chloro-5-ethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-ethylcyclohexene-1-carboxylic acid
PubChem CID43154596
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name2-chloro-5-ethylcyclohexene-1-carboxylic acid
SMILESCCC1CCC(Cl)=C(C(=O)O)C1
InChIInChI=1S/C9H13ClO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyIGPDNYDQZOLUSV-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-chloro-5-ethylcyclohexene-1-carboxylic acid (CID 43154596) is 2-chloro-5-ethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-chloro-5-ethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-chloro-5-ethylcyclohexene-1-carboxylic acid is CCC1CCC(Cl)=C(C(=O)O)C1.
What is the InChIKey of 2-chloro-5-ethylcyclohexene-1-carboxylic acid?
The InChIKey is IGPDNYDQZOLUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-chloro-5-ethylcyclohexene-1-carboxylic acid?
2-chloro-5-ethylcyclohexene-1-carboxylic acid has a molecular weight of 188.65 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 43154596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).