2-(1,4-dihydroxybutyl)octadecanoic acid

C22H44O4 — CID 175308967

IUPAC2-(1,4-dihydroxybutyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCO
InChIInChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22(25)26)21(24)18-16-19-23/h20-21,23-24H,2-19H2,1H3,(H,25,26)
InChIKeyLNVOOPDHLVSOSK-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.69
Rot. Bonds20

About 2-(1,4-dihydroxybutyl)octadecanoic acid

2-(1,4-dihydroxybutyl)octadecanoic acid (PubChem CID 175308967) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-(1,4-dihydroxybutyl)octadecanoic acid.

Molecular Properties

Compound Name2-(1,4-dihydroxybutyl)octadecanoic acid
PubChem CID175308967
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-(1,4-dihydroxybutyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCO
InChIInChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22(25)26)21(24)18-16-19-23/h20-21,23-24H,2-19H2,1H3,(H,25,26)
InChIKeyLNVOOPDHLVSOSK-UHFFFAOYSA-N
XLogP5.69
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.69
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

3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
CID 171118956
(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
CID 138454213
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydroxybutyl)octadecanoic acid?
The IUPAC name of 2-(1,4-dihydroxybutyl)octadecanoic acid (CID 175308967) is 2-(1,4-dihydroxybutyl)octadecanoic acid.
What is the SMILES notation for 2-(1,4-dihydroxybutyl)octadecanoic acid?
The canonical SMILES for 2-(1,4-dihydroxybutyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCO.
What is the InChIKey of 2-(1,4-dihydroxybutyl)octadecanoic acid?
The InChIKey is LNVOOPDHLVSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22(25)26)21(24)18-16-19-23/h20-21,23-24H,2-19H2,1H3,(H,25,26).
What are the key properties of 2-(1,4-dihydroxybutyl)octadecanoic acid?
2-(1,4-dihydroxybutyl)octadecanoic acid has a molecular weight of 372.59 g/mol, XLogP of 5.69, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxybutyl)octadecanoic acid is sourced from PubChem (CID 175308967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).