4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid

C20H34O7 — CID 164629066

IUPAC4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid
SMILESC[C@@H](O)CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC(=O)O1
InChIInChI=1S/C20H34O7/c1-15(21)9-7-5-3-2-4-6-8-10-16(17-11-13-19(24)27-17)26-20(25)14-12-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)/t15-,16+,17-/m1/s1
InChIKeyHIXALGDEGOEFOJ-IXDOHACOSA-N
MW386.49 g/mol
LogP3.36
Rot. Bonds15

About 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid

4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid (PubChem CID 164629066) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid
PubChem CID164629066
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid
SMILESC[C@@H](O)CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC(=O)O1
InChIInChI=1S/C20H34O7/c1-15(21)9-7-5-3-2-4-6-8-10-16(17-11-13-19(24)27-17)26-20(25)14-12-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)/t15-,16+,17-/m1/s1
InChIKeyHIXALGDEGOEFOJ-IXDOHACOSA-N
XLogP3.36
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid (CID 164629066) is 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid is C[C@@H](O)CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC(=O)O1.
What is the InChIKey of 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid?
The InChIKey is HIXALGDEGOEFOJ-IXDOHACOSA-N. The full InChI is InChI=1S/C20H34O7/c1-15(21)9-7-5-3-2-4-6-8-10-16(17-11-13-19(24)27-17)26-20(25)14-12-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)/t15-,16+,17-/m1/s1.
What are the key properties of 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid?
4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid has a molecular weight of 386.49 g/mol, XLogP of 3.36, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid is sourced from PubChem (CID 164629066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).