2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid

C12H20O4 — CID 104509164

IUPAC2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(CCCCO)CCOC1C1CC1
InChIInChI=1S/C12H20O4/c13-7-2-1-5-12(11(14)15)6-8-16-10(12)9-3-4-9/h9-10,13H,1-8H2,(H,14,15)
InChIKeySZHKDYYNZAENSA-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds6

About 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid

2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid (PubChem CID 104509164) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid
PubChem CID104509164
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(CCCCO)CCOC1C1CC1
InChIInChI=1S/C12H20O4/c13-7-2-1-5-12(11(14)15)6-8-16-10(12)9-3-4-9/h9-10,13H,1-8H2,(H,14,15)
InChIKeySZHKDYYNZAENSA-UHFFFAOYSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid (CID 104509164) is 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid is O=C(O)C1(CCCCO)CCOC1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid?
The InChIKey is SZHKDYYNZAENSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c13-7-2-1-5-12(11(14)15)6-8-16-10(12)9-3-4-9/h9-10,13H,1-8H2,(H,14,15).
What are the key properties of 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid?
2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 104509164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).