2-hydroxy-2,3-dioctylbutanedioic acid

C20H38O5 — CID 22376992

IUPAC2-hydroxy-2,3-dioctylbutanedioic acid
SMILESCCCCCCCCC(C(=O)O)C(O)(CCCCCCCC)C(=O)O
InChIInChI=1S/C20H38O5/c1-3-5-7-9-11-13-15-17(18(21)22)20(25,19(23)24)16-14-12-10-8-6-4-2/h17,25H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFNEMZLHHBSKBFC-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.00
Rot. Bonds17

About 2-hydroxy-2,3-dioctylbutanedioic acid

2-hydroxy-2,3-dioctylbutanedioic acid (PubChem CID 22376992) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-hydroxy-2,3-dioctylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2,3-dioctylbutanedioic acid
PubChem CID22376992
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name2-hydroxy-2,3-dioctylbutanedioic acid
SMILESCCCCCCCCC(C(=O)O)C(O)(CCCCCCCC)C(=O)O
InChIInChI=1S/C20H38O5/c1-3-5-7-9-11-13-15-17(18(21)22)20(25,19(23)24)16-14-12-10-8-6-4-2/h17,25H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFNEMZLHHBSKBFC-UHFFFAOYSA-N
XLogP5.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
CID 22274740
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,3-dioctylbutanedioic acid?
The IUPAC name of 2-hydroxy-2,3-dioctylbutanedioic acid (CID 22376992) is 2-hydroxy-2,3-dioctylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2,3-dioctylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2,3-dioctylbutanedioic acid is CCCCCCCCC(C(=O)O)C(O)(CCCCCCCC)C(=O)O.
What is the InChIKey of 2-hydroxy-2,3-dioctylbutanedioic acid?
The InChIKey is FNEMZLHHBSKBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-3-5-7-9-11-13-15-17(18(21)22)20(25,19(23)24)16-14-12-10-8-6-4-2/h17,25H,3-16H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-hydroxy-2,3-dioctylbutanedioic acid?
2-hydroxy-2,3-dioctylbutanedioic acid has a molecular weight of 358.52 g/mol, XLogP of 5.00, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3-dioctylbutanedioic acid is sourced from PubChem (CID 22376992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).