4-hydroxy-2-methyl-2-octadecoxypentanoic acid

C24H48O4 — CID 88607524

IUPAC4-hydroxy-2-methyl-2-octadecoxypentanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(C)(CC(C)O)C(=O)O
InChIInChI=1S/C24H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(3,23(26)27)21-22(2)25/h22,25H,4-21H2,1-3H3,(H,26,27)
InChIKeyFUEDNZGIYDPRHA-UHFFFAOYSA-N
MW400.64 g/mol
LogP6.88
Rot. Bonds21

About 4-hydroxy-2-methyl-2-octadecoxypentanoic acid

4-hydroxy-2-methyl-2-octadecoxypentanoic acid (PubChem CID 88607524) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-octadecoxypentanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-octadecoxypentanoic acid
PubChem CID88607524
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name4-hydroxy-2-methyl-2-octadecoxypentanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(C)(CC(C)O)C(=O)O
InChIInChI=1S/C24H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(3,23(26)27)21-22(2)25/h22,25H,4-21H2,1-3H3,(H,26,27)
InChIKeyFUEDNZGIYDPRHA-UHFFFAOYSA-N
XLogP6.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2,2-didecoxypropanoic acid
CID 101272673
2-hexoxy-2-methylpropanoic acid
CID 114989010
propan-2-yl 2,2-didodecoxypropanoate
CID 20559771
2-hexoxy-2-methylbutanamide
CID 175435377
2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
CID 103377742
2-decoxy-2-ethylbutanoic acid
CID 138578040
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
3,3-dipentoxybutan-2-one
CID 163406006
2-ethoxy-2-methylnonanoic acid
CID 78969453

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-octadecoxypentanoic acid?
The IUPAC name of 4-hydroxy-2-methyl-2-octadecoxypentanoic acid (CID 88607524) is 4-hydroxy-2-methyl-2-octadecoxypentanoic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-2-octadecoxypentanoic acid?
The canonical SMILES for 4-hydroxy-2-methyl-2-octadecoxypentanoic acid is CCCCCCCCCCCCCCCCCCOC(C)(CC(C)O)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methyl-2-octadecoxypentanoic acid?
The InChIKey is FUEDNZGIYDPRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(3,23(26)27)21-22(2)25/h22,25H,4-21H2,1-3H3,(H,26,27).
What are the key properties of 4-hydroxy-2-methyl-2-octadecoxypentanoic acid?
4-hydroxy-2-methyl-2-octadecoxypentanoic acid has a molecular weight of 400.64 g/mol, XLogP of 6.88, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-octadecoxypentanoic acid is sourced from PubChem (CID 88607524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).