16-methylheptadecyl 12-hydroxyoctadecanoate

C36H72O3 — CID 19821415

IUPAC16-methylheptadecyl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H72O3/c1-4-5-6-25-30-35(37)31-26-21-17-13-14-18-22-27-32-36(38)39-33-28-23-19-15-11-9-7-8-10-12-16-20-24-29-34(2)3/h34-35,37H,4-33H2,1-3H3
InChIKeyMZHRZGNAWRBAAD-UHFFFAOYSA-N
MW552.97 g/mol
LogP11.88
Rot. Bonds32

About 16-methylheptadecyl 12-hydroxyoctadecanoate

16-methylheptadecyl 12-hydroxyoctadecanoate (PubChem CID 19821415) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 16-methylheptadecyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name16-methylheptadecyl 12-hydroxyoctadecanoate
PubChem CID19821415
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name16-methylheptadecyl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H72O3/c1-4-5-6-25-30-35(37)31-26-21-17-13-14-18-22-27-32-36(38)39-33-28-23-19-15-11-9-7-8-10-12-16-20-24-29-34(2)3/h34-35,37H,4-33H2,1-3H3
InChIKeyMZHRZGNAWRBAAD-UHFFFAOYSA-N
XLogP11.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 511.88
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 12-hydroxyoctadecanoate?
The IUPAC name of 16-methylheptadecyl 12-hydroxyoctadecanoate (CID 19821415) is 16-methylheptadecyl 12-hydroxyoctadecanoate.
What is the SMILES notation for 16-methylheptadecyl 12-hydroxyoctadecanoate?
The canonical SMILES for 16-methylheptadecyl 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 12-hydroxyoctadecanoate?
The InChIKey is MZHRZGNAWRBAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O3/c1-4-5-6-25-30-35(37)31-26-21-17-13-14-18-22-27-32-36(38)39-33-28-23-19-15-11-9-7-8-10-12-16-20-24-29-34(2)3/h34-35,37H,4-33H2,1-3H3.
What are the key properties of 16-methylheptadecyl 12-hydroxyoctadecanoate?
16-methylheptadecyl 12-hydroxyoctadecanoate has a molecular weight of 552.97 g/mol, XLogP of 11.88, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 19821415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).