3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid

C13H20O5 — CID 10729753

IUPAC3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
SMILESCCOC(=O)[C@]1(CO)CCC=C[C@@H]1CCC(=O)O
InChIInChI=1S/C13H20O5/c1-2-18-12(17)13(9-14)8-4-3-5-10(13)6-7-11(15)16/h3,5,10,14H,2,4,6-9H2,1H3,(H,15,16)/t10-,13+/m1/s1
InChIKeyHAIAMMXQGOSVOH-MFKMUULPSA-N
MW256.30 g/mol
LogP1.36
Rot. Bonds6

About 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid

3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid (PubChem CID 10729753) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
PubChem CID10729753
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
SMILESCCOC(=O)[C@]1(CO)CCC=C[C@@H]1CCC(=O)O
InChIInChI=1S/C13H20O5/c1-2-18-12(17)13(9-14)8-4-3-5-10(13)6-7-11(15)16/h3,5,10,14H,2,4,6-9H2,1H3,(H,15,16)/t10-,13+/m1/s1
InChIKeyHAIAMMXQGOSVOH-MFKMUULPSA-N
XLogP1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid (CID 10729753) is 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid is CCOC(=O)[C@]1(CO)CCC=C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid?
The InChIKey is HAIAMMXQGOSVOH-MFKMUULPSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-18-12(17)13(9-14)8-4-3-5-10(13)6-7-11(15)16/h3,5,10,14H,2,4,6-9H2,1H3,(H,15,16)/t10-,13+/m1/s1.
What are the key properties of 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid?
3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 10729753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).