3-hydroxy-2-octyldodecanoic acid

C20H40O3 — CID 86181750

IUPAC3-hydroxy-2-octyldodecanoic acid
SMILESCCCCCCCCCC(O)C(CCCCCCCC)C(=O)O
InChIInChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18-19,21H,3-17H2,1-2H3,(H,22,23)
InChIKeySYPCTBMHEYNMIU-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.94
Rot. Bonds17

About 3-hydroxy-2-octyldodecanoic acid

3-hydroxy-2-octyldodecanoic acid (PubChem CID 86181750) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-hydroxy-2-octyldodecanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-octyldodecanoic acid
PubChem CID86181750
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name3-hydroxy-2-octyldodecanoic acid
SMILESCCCCCCCCCC(O)C(CCCCCCCC)C(=O)O
InChIInChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18-19,21H,3-17H2,1-2H3,(H,22,23)
InChIKeySYPCTBMHEYNMIU-UHFFFAOYSA-N
XLogP5.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
(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
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
CID 138454213
(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
(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 3-hydroxy-2-octyldodecanoic acid?
The IUPAC name of 3-hydroxy-2-octyldodecanoic acid (CID 86181750) is 3-hydroxy-2-octyldodecanoic acid.
What is the SMILES notation for 3-hydroxy-2-octyldodecanoic acid?
The canonical SMILES for 3-hydroxy-2-octyldodecanoic acid is CCCCCCCCCC(O)C(CCCCCCCC)C(=O)O.
What is the InChIKey of 3-hydroxy-2-octyldodecanoic acid?
The InChIKey is SYPCTBMHEYNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18-19,21H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 3-hydroxy-2-octyldodecanoic acid?
3-hydroxy-2-octyldodecanoic acid has a molecular weight of 328.54 g/mol, XLogP of 5.94, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-octyldodecanoic acid is sourced from PubChem (CID 86181750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).