16-methylheptadecyl 2-hydroxypropanoate

C21H42O3 — CID 6451828

IUPAC16-methylheptadecyl 2-hydroxypropanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O
InChIInChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3
InChIKeyRWKSBJVOQGKDFZ-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.03
Rot. Bonds17

About 16-methylheptadecyl 2-hydroxypropanoate

16-methylheptadecyl 2-hydroxypropanoate (PubChem CID 6451828) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 16-methylheptadecyl 2-hydroxypropanoate.

Molecular Properties

Compound Name16-methylheptadecyl 2-hydroxypropanoate
PubChem CID6451828
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name16-methylheptadecyl 2-hydroxypropanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O
InChIInChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3
InChIKeyRWKSBJVOQGKDFZ-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 2-hydroxypropanoate?
The IUPAC name of 16-methylheptadecyl 2-hydroxypropanoate (CID 6451828) is 16-methylheptadecyl 2-hydroxypropanoate.
What is the SMILES notation for 16-methylheptadecyl 2-hydroxypropanoate?
The canonical SMILES for 16-methylheptadecyl 2-hydroxypropanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O.
What is the InChIKey of 16-methylheptadecyl 2-hydroxypropanoate?
The InChIKey is RWKSBJVOQGKDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3.
What are the key properties of 16-methylheptadecyl 2-hydroxypropanoate?
16-methylheptadecyl 2-hydroxypropanoate has a molecular weight of 342.56 g/mol, XLogP of 6.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 2-hydroxypropanoate is sourced from PubChem (CID 6451828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).