(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid

C10H14O4 — CID 10976448

IUPAC(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(C(=O)O)C=CCCC1
InChIInChI=1S/C10H14O4/c1-2-14-9(13)10(8(11)12)6-4-3-5-7-10/h4,6H,2-3,5,7H2,1H3,(H,11,12)/t10-/m0/s1
InChIKeyYEHJKJSMWSWYOR-JTQLQIEISA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds3

About (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid

(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid (PubChem CID 10976448) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid
PubChem CID10976448
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(C(=O)O)C=CCCC1
InChIInChI=1S/C10H14O4/c1-2-14-9(13)10(8(11)12)6-4-3-5-7-10/h4,6H,2-3,5,7H2,1H3,(H,11,12)/t10-/m0/s1
InChIKeyYEHJKJSMWSWYOR-JTQLQIEISA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid (CID 10976448) is (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid is CCOC(=O)[C@@]1(C(=O)O)C=CCCC1.
What is the InChIKey of (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is YEHJKJSMWSWYOR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O4/c1-2-14-9(13)10(8(11)12)6-4-3-5-7-10/h4,6H,2-3,5,7H2,1H3,(H,11,12)/t10-/m0/s1.
What are the key properties of (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid?
(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 10976448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).