2-(hydroxymethyl)-12-oxooctadecanoic acid

C19H36O4 — CID 132838899

IUPAC2-(hydroxymethyl)-12-oxooctadecanoic acid
SMILESCCCCCCC(=O)CCCCCCCCCC(CO)C(=O)O
InChIInChI=1S/C19H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17,20H,2-16H2,1H3,(H,22,23)
InChIKeyYDYXWQYQAICUMA-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.73
Rot. Bonds17

About 2-(hydroxymethyl)-12-oxooctadecanoic acid

2-(hydroxymethyl)-12-oxooctadecanoic acid (PubChem CID 132838899) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-12-oxooctadecanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-12-oxooctadecanoic acid
PubChem CID132838899
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(hydroxymethyl)-12-oxooctadecanoic acid
SMILESCCCCCCC(=O)CCCCCCCCCC(CO)C(=O)O
InChIInChI=1S/C19H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17,20H,2-16H2,1H3,(H,22,23)
InChIKeyYDYXWQYQAICUMA-UHFFFAOYSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.73
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

12-hydroxy-2-(hydroxymethyl)octadecanoic acid
CID 162814752
2-dodecyldotriacontanoic acid
CID 90853745
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-12-oxooctadecanoic acid?
The IUPAC name of 2-(hydroxymethyl)-12-oxooctadecanoic acid (CID 132838899) is 2-(hydroxymethyl)-12-oxooctadecanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-12-oxooctadecanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-12-oxooctadecanoic acid is CCCCCCC(=O)CCCCCCCCCC(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-12-oxooctadecanoic acid?
The InChIKey is YDYXWQYQAICUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17,20H,2-16H2,1H3,(H,22,23).
What are the key properties of 2-(hydroxymethyl)-12-oxooctadecanoic acid?
2-(hydroxymethyl)-12-oxooctadecanoic acid has a molecular weight of 328.49 g/mol, XLogP of 4.73, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-12-oxooctadecanoic acid is sourced from PubChem (CID 132838899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).