2,3-dihydroxypropyl 16-methylheptadecanoate

C21H42O4 — CID 3016527

IUPAC2,3-dihydroxypropyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3
InChIKeyASKIVFGGGGIGKH-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.00
Rot. Bonds18

About 2,3-dihydroxypropyl 16-methylheptadecanoate

2,3-dihydroxypropyl 16-methylheptadecanoate (PubChem CID 3016527) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 16-methylheptadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 16-methylheptadecanoate
PubChem CID3016527
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name2,3-dihydroxypropyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3
InChIKeyASKIVFGGGGIGKH-UHFFFAOYSA-N
XLogP5.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-dihydroxypropyl 16-methylheptadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 16-methylheptadecanoate (CID 3016527) is 2,3-dihydroxypropyl 16-methylheptadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 16-methylheptadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 16-methylheptadecanoate?
The InChIKey is ASKIVFGGGGIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 16-methylheptadecanoate?
2,3-dihydroxypropyl 16-methylheptadecanoate has a molecular weight of 358.56 g/mol, XLogP of 5.00, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 16-methylheptadecanoate is sourced from PubChem (CID 3016527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).