octadecyl 2-(hydroxymethyl)-2-methylbutanoate

C24H48O3 — CID 58709243

IUPACoctadecyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CO
InChIInChI=1S/C24H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23(26)24(3,5-2)22-25/h25H,4-22H2,1-3H3
InChIKeyYCERGJYUUOSWSD-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.20
Rot. Bonds20

About octadecyl 2-(hydroxymethyl)-2-methylbutanoate

octadecyl 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 58709243) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is octadecyl 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Nameoctadecyl 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID58709243
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Nameoctadecyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CO
InChIInChI=1S/C24H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23(26)24(3,5-2)22-25/h25H,4-22H2,1-3H3
InChIKeyYCERGJYUUOSWSD-UHFFFAOYSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
tridecyl 2,2-dimethylbutanoate
CID 59651442
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of octadecyl 2-(hydroxymethyl)-2-methylbutanoate (CID 58709243) is octadecyl 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for octadecyl 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for octadecyl 2-(hydroxymethyl)-2-methylbutanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)(CC)CO.
What is the InChIKey of octadecyl 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is YCERGJYUUOSWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23(26)24(3,5-2)22-25/h25H,4-22H2,1-3H3.
What are the key properties of octadecyl 2-(hydroxymethyl)-2-methylbutanoate?
octadecyl 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 384.65 g/mol, XLogP of 7.20, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58709243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).