3-(2-methylheptadecoxy)propane-1,2-diol

C21H44O3 — CID 71329237

IUPAC3-(2-methylheptadecoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCC(C)COCC(O)CO
InChIInChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2)18-24-19-21(23)17-22/h20-23H,3-19H2,1-2H3
InChIKeyMLKCPGBGJDGPFQ-UHFFFAOYSA-N
MW344.58 g/mol
LogP5.47
Rot. Bonds19

About 3-(2-methylheptadecoxy)propane-1,2-diol

3-(2-methylheptadecoxy)propane-1,2-diol (PubChem CID 71329237) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 3-(2-methylheptadecoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-methylheptadecoxy)propane-1,2-diol
PubChem CID71329237
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name3-(2-methylheptadecoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCC(C)COCC(O)CO
InChIInChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(2)18-24-19-21(23)17-22/h20-23H,3-19H2,1-2H3
InChIKeyMLKCPGBGJDGPFQ-UHFFFAOYSA-N
XLogP5.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylheptadecoxy)propane-1,2-diol?
The IUPAC name of 3-(2-methylheptadecoxy)propane-1,2-diol (CID 71329237) is 3-(2-methylheptadecoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2-methylheptadecoxy)propane-1,2-diol?
The canonical SMILES for 3-(2-methylheptadecoxy)propane-1,2-diol is CCCCCCCCCCCCCCCC(C)COCC(O)CO.
What is the InChIKey of 3-(2-methylheptadecoxy)propane-1,2-diol?
The InChIKey is MLKCPGBGJDGPFQ-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)18-24-19-21(23)17-22/h20-23H,3-19H2,1-2H3.
What are the key properties of 3-(2-methylheptadecoxy)propane-1,2-diol?
3-(2-methylheptadecoxy)propane-1,2-diol has a molecular weight of 344.58 g/mol, XLogP of 5.47, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylheptadecoxy)propane-1,2-diol is sourced from PubChem (CID 71329237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).