2-hydroxybutanedioic acid;16-methylheptadecan-1-ol

C22H44O6 — CID 174612874

IUPAC2-hydroxybutanedioic acid;16-methylheptadecan-1-ol
SMILESCC(C)CCCCCCCCCCCCCCCO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C18H38O.C4H6O5/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;5-2(4(8)9)1-3(6)7/h18-19H,3-17H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyILCLNWJBMOIOFH-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.00
Rot. Bonds18

About 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol

2-hydroxybutanedioic acid;16-methylheptadecan-1-ol (PubChem CID 174612874) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;16-methylheptadecan-1-ol
PubChem CID174612874
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name2-hydroxybutanedioic acid;16-methylheptadecan-1-ol
SMILESCC(C)CCCCCCCCCCCCCCCO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C18H38O.C4H6O5/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;5-2(4(8)9)1-3(6)7/h18-19H,3-17H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyILCLNWJBMOIOFH-UHFFFAOYSA-N
XLogP5.00
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol 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-hydroxy-17-methyloctadecanoic acid
CID 23427391
18-hydroxy-2-(6-methylheptyl)octadecanoic acid
CID 54382083
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
2,10-dihydroxydecanoic acid
CID 23158566
CID 6335748
CID 6335748
16-methylheptadecan-1-ol;titanium
CID 151630620
CID 172760633
CID 172760633
alumane;6-methylheptan-1-ol
CID 174615736
2-(3-hydroxypropyl)-16-methylheptadecanoic acid
CID 130475674
17-methyloctadecane-1,11-diol
CID 91311361
sodium;ethane-1,2-diol;2-hydroxybutanedioic acid;hydroxide
CID 173385796
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol?
The IUPAC name of 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol (CID 174612874) is 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol.
What is the SMILES notation for 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol?
The canonical SMILES for 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol is CC(C)CCCCCCCCCCCCCCCO.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol?
The InChIKey is ILCLNWJBMOIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C4H6O5/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;5-2(4(8)9)1-3(6)7/h18-19H,3-17H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol?
2-hydroxybutanedioic acid;16-methylheptadecan-1-ol has a molecular weight of 404.59 g/mol, XLogP of 5.00, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;16-methylheptadecan-1-ol is sourced from PubChem (CID 174612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).