2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol

C21H44O3 — CID 175092551

IUPAC2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(C)C(CO)(CO)CO
InChIInChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2)21(17-22,18-23)19-24/h20,22-24H,3-19H2,1-2H3
InChIKeyFOOJEVOPLWZVBO-UHFFFAOYSA-N
MW344.58 g/mol
LogP5.07
Rot. Bonds18

About 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol

2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175092551) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175092551
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(C)C(CO)(CO)CO
InChIInChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2)21(17-22,18-23)19-24/h20,22-24H,3-19H2,1-2H3
InChIKeyFOOJEVOPLWZVBO-UHFFFAOYSA-N
XLogP5.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol
CID 142698354
2,2,3-trimethylundecane
CID 21285055
4-methyldodecane-3,3-diol
CID 152575890
2-heptyl-2-propan-2-ylpropane-1,3-diol
CID 79450915
2-hexyl-2-propan-2-ylpropane-1,3-diol
CID 79450743
2-decyl-2-propan-2-ylpropane-1,3-diol
CID 79450466
3-ethyl-4-methyldodecan-3-ol
CID 173066950
2-amino-3-methylheptadecan-2-ol
CID 88695872
3-chloro-3-octan-2-ylpentane-1,5-diol
CID 158211848
2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175901565
2,3,3,4-tetramethylnonadecane
CID 174953704
2-chloro-2,3-dimethyltridecane
CID 87222996

Frequently Asked Questions

What is the IUPAC name of 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol (CID 175092551) is 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCCCCCCCCCC(C)C(CO)(CO)CO.
What is the InChIKey of 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is FOOJEVOPLWZVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2)21(17-22,18-23)19-24/h20,22-24H,3-19H2,1-2H3.
What are the key properties of 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol?
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 344.58 g/mol, XLogP of 5.07, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175092551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).