2-hydroxy-2-propan-2-yloctadecanoic acid

C21H42O3 — CID 88541048

IUPAC2-hydroxy-2-propan-2-yloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(C)C
InChIInChI=1S/C21H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19(2)3)20(22)23/h19,24H,4-18H2,1-3H3,(H,22,23)
InChIKeyMYVIDOVCCVYETQ-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.33
Rot. Bonds17

About 2-hydroxy-2-propan-2-yloctadecanoic acid

2-hydroxy-2-propan-2-yloctadecanoic acid (PubChem CID 88541048) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-hydroxy-2-propan-2-yloctadecanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-propan-2-yloctadecanoic acid
PubChem CID88541048
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-hydroxy-2-propan-2-yloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(C)C
InChIInChI=1S/C21H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19(2)3)20(22)23/h19,24H,4-18H2,1-3H3,(H,22,23)
InChIKeyMYVIDOVCCVYETQ-UHFFFAOYSA-N
XLogP6.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.33
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

2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
CID 174968789
magnesium;hydride;2-nonyl-2-propan-2-ylpropanedioic acid
CID 174967661
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-propan-2-yloctadecanoic acid?
The IUPAC name of 2-hydroxy-2-propan-2-yloctadecanoic acid (CID 88541048) is 2-hydroxy-2-propan-2-yloctadecanoic acid.
What is the SMILES notation for 2-hydroxy-2-propan-2-yloctadecanoic acid?
The canonical SMILES for 2-hydroxy-2-propan-2-yloctadecanoic acid is CCCCCCCCCCCCCCCCC(O)(C(=O)O)C(C)C.
What is the InChIKey of 2-hydroxy-2-propan-2-yloctadecanoic acid?
The InChIKey is MYVIDOVCCVYETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19(2)3)20(22)23/h19,24H,4-18H2,1-3H3,(H,22,23).
What are the key properties of 2-hydroxy-2-propan-2-yloctadecanoic acid?
2-hydroxy-2-propan-2-yloctadecanoic acid has a molecular weight of 342.56 g/mol, XLogP of 6.33, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-propan-2-yloctadecanoic acid is sourced from PubChem (CID 88541048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).