2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C10H14O5 — CID 22769819

IUPAC2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(O)OC(=O)C1C=CCCC1C(=O)O
InChIInChI=1S/C10H14O5/c1-6(11)15-10(14)8-5-3-2-4-7(8)9(12)13/h3,5-8,11H,2,4H2,1H3,(H,12,13)
InChIKeyGXVCGDGIEJSPDI-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.53
Rot. Bonds3

About 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 22769819) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID22769819
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(O)OC(=O)C1C=CCCC1C(=O)O
InChIInChI=1S/C10H14O5/c1-6(11)15-10(14)8-5-3-2-4-7(8)9(12)13/h3,5-8,11H,2,4H2,1H3,(H,12,13)
InChIKeyGXVCGDGIEJSPDI-UHFFFAOYSA-N
XLogP0.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 22769819) is 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CC(O)OC(=O)C1C=CCCC1C(=O)O.
What is the InChIKey of 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GXVCGDGIEJSPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)15-10(14)8-5-3-2-4-7(8)9(12)13/h3,5-8,11H,2,4H2,1H3,(H,12,13).
What are the key properties of 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22769819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).