2-docos-21-enoxypropane-1,2,3-tricarboxylic acid

C28H50O7 — CID 101478703

IUPAC2-docos-21-enoxypropane-1,2,3-tricarboxylic acid
SMILESC=CCCCCCCCCCCCCCCCCCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-28(27(33)34,23-25(29)30)24-26(31)32/h2H,1,3-24H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyBNSPIJNBXHOAHA-UHFFFAOYSA-N
MW498.70 g/mol
LogP7.37
Rot. Bonds27

About 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid

2-docos-21-enoxypropane-1,2,3-tricarboxylic acid (PubChem CID 101478703) has the molecular formula C28H50O7 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-docos-21-enoxypropane-1,2,3-tricarboxylic acid
PubChem CID101478703
Molecular FormulaC28H50O7
Molecular Weight498.70 g/mol
Exact Mass498.36
IUPAC Name2-docos-21-enoxypropane-1,2,3-tricarboxylic acid
SMILESC=CCCCCCCCCCCCCCCCCCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-28(27(33)34,23-25(29)30)24-26(31)32/h2H,1,3-24H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyBNSPIJNBXHOAHA-UHFFFAOYSA-N
XLogP7.37
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
2-pent-4-enoxy-2-sulfobutanedioic acid
CID 87520971
2-hexoxy-2-octylbutanedioic acid
CID 54422145
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
octadec-17-enoic acid
CID 5312444
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468

Frequently Asked Questions

What is the IUPAC name of 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid (CID 101478703) is 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid is C=CCCCCCCCCCCCCCCCCCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BNSPIJNBXHOAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-28(27(33)34,23-25(29)30)24-26(31)32/h2H,1,3-24H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid?
2-docos-21-enoxypropane-1,2,3-tricarboxylic acid has a molecular weight of 498.70 g/mol, XLogP of 7.37, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docos-21-enoxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 101478703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).