hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

C21H42O5 — CID 139170510

IUPAChexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CO)(CO)CO
InChIInChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)21(17-22,18-23)19-24/h22-24H,2-19H2,1H3
InChIKeyBVWUHUFPKWFUON-UHFFFAOYSA-N
MW374.56 g/mol
LogP3.97
Rot. Bonds19

About hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (PubChem CID 139170510) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.

Molecular Properties

Compound Namehexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
PubChem CID139170510
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Namehexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CO)(CO)CO
InChIInChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)21(17-22,18-23)19-24/h22-24H,2-19H2,1H3
InChIKeyBVWUHUFPKWFUON-UHFFFAOYSA-N
XLogP3.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
CID 90164663
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The IUPAC name of hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (CID 139170510) is hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.
What is the SMILES notation for hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The canonical SMILES for hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is CCCCCCCCCCCCCCCCOC(=O)C(CO)(CO)CO.
What is the InChIKey of hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The InChIKey is BVWUHUFPKWFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)21(17-22,18-23)19-24/h22-24H,2-19H2,1H3.
What are the key properties of hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate has a molecular weight of 374.56 g/mol, XLogP of 3.97, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is sourced from PubChem (CID 139170510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).