2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid

C22H42O6 — CID 86107122

IUPAC2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H42O6/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-22(27)20(24)19(23)21(25)26/h18-20,23-24H,3-17H2,1-2H3,(H,25,26)
InChIKeyUDLSBEDJVCOWSE-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.45
Rot. Bonds19

About 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid

2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid (PubChem CID 86107122) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
PubChem CID86107122
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H42O6/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-22(27)20(24)19(23)21(25)26/h18-20,23-24H,3-17H2,1-2H3,(H,25,26)
InChIKeyUDLSBEDJVCOWSE-UHFFFAOYSA-N
XLogP4.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91402691
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(14-methylpentadecyl) oxalate
CID 88541014
bis(8-methylnonyl) carbonate
CID 23302119
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate
CID 175283951
4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91206779
15-methylhexadecyl 4-methylpentanoate
CID 175048377
12-methyltridecyl 4-methylpentanoate
CID 175056359
14-methylpentadecyl carbamate
CID 175375850

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid?
The IUPAC name of 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid (CID 86107122) is 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid is CC(C)CCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid?
The InChIKey is UDLSBEDJVCOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-22(27)20(24)19(23)21(25)26/h18-20,23-24H,3-17H2,1-2H3,(H,25,26).
What are the key properties of 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid?
2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid has a molecular weight of 402.57 g/mol, XLogP of 4.45, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid is sourced from PubChem (CID 86107122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).