4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid

C22H42O5 — CID 174955727

IUPAC4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCC(O)C(=O)C(C(=O)O)C(O)CCCCCCC
InChIInChI=1S/C22H42O5/c1-3-5-7-9-10-11-13-15-17-19(24)21(25)20(22(26)27)18(23)16-14-12-8-6-4-2/h18-20,23-24H,3-17H2,1-2H3,(H,26,27)
InChIKeyOPVLHPGWYPYVGV-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.87
Rot. Bonds19

About 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid

4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid (PubChem CID 174955727) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid
PubChem CID174955727
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCC(O)C(=O)C(C(=O)O)C(O)CCCCCCC
InChIInChI=1S/C22H42O5/c1-3-5-7-9-10-11-13-15-17-19(24)21(25)20(22(26)27)18(23)16-14-12-8-6-4-2/h18-20,23-24H,3-17H2,1-2H3,(H,26,27)
InChIKeyOPVLHPGWYPYVGV-UHFFFAOYSA-N
XLogP4.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxytetradecanoic acid;titanium
CID 174290276
2-hydroxyheptanoic acid
CID 2750949
sodium;hydride;2-hydroxynonanoic acid
CID 175073840
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(2S)-1,2,4-trihydroxynonadecan-3-one
CID 56628431
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
2-fluoro-3-hydroxytetradecanoic acid
CID 15738774
3-hydroxy-2-octyldodecanoic acid
CID 86181750

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid?
The IUPAC name of 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid (CID 174955727) is 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid.
What is the SMILES notation for 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid?
The canonical SMILES for 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid is CCCCCCCCCCC(O)C(=O)C(C(=O)O)C(O)CCCCCCC.
What is the InChIKey of 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid?
The InChIKey is OPVLHPGWYPYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-3-5-7-9-10-11-13-15-17-19(24)21(25)20(22(26)27)18(23)16-14-12-8-6-4-2/h18-20,23-24H,3-17H2,1-2H3,(H,26,27).
What are the key properties of 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid?
4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid has a molecular weight of 386.57 g/mol, XLogP of 4.87, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1-hydroxyoctyl)-3-oxotetradecanoic acid is sourced from PubChem (CID 174955727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).