2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid

C12H18O14 — CID 87148314

IUPAC2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid
SMILESO=C(O)COCOC(CO)C(OC(OC(CO)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O14/c13-1-5(24-4-23-3-7(15)16)8(10(19)20)26-12(11(21)22)25-6(2-14)9(17)18/h5-6,8,12-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyAXOJHJRSYYIJBR-UHFFFAOYSA-N
MW386.26 g/mol
LogP-3.23
Rot. Bonds15

About 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid

2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid (PubChem CID 87148314) has the molecular formula C12H18O14 and a molecular weight of 386.26 g/mol. Its IUPAC name is 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid
PubChem CID87148314
Molecular FormulaC12H18O14
Molecular Weight386.26 g/mol
Exact Mass386.07
IUPAC Name2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid
SMILESO=C(O)COCOC(CO)C(OC(OC(CO)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O14/c13-1-5(24-4-23-3-7(15)16)8(10(19)20)26-12(11(21)22)25-6(2-14)9(17)18/h5-6,8,12-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyAXOJHJRSYYIJBR-UHFFFAOYSA-N
XLogP-3.23
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.26
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic 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 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid?
The IUPAC name of 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid (CID 87148314) is 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid?
The canonical SMILES for 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid is O=C(O)COCOC(CO)C(OC(OC(CO)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid?
The InChIKey is AXOJHJRSYYIJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O14/c13-1-5(24-4-23-3-7(15)16)8(10(19)20)26-12(11(21)22)25-6(2-14)9(17)18/h5-6,8,12-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid?
2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid has a molecular weight of 386.26 g/mol, XLogP of -3.23, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-(1-carboxy-2-hydroxyethoxy)methoxy]-3-(carboxymethoxymethoxy)-4-hydroxybutanoic acid is sourced from PubChem (CID 87148314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).