(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate

C37H74O4 — CID 71587669

IUPAC(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-32-40-33-36(38)34-41-37(39)31-28-25-22-19-16-13-12-15-18-21-24-27-30-35(2)3/h35-36,38H,4-34H2,1-3H3
InChIKeyRBRSLVLEJJBYHC-UHFFFAOYSA-N
MW583.00 g/mol
LogP11.51
Rot. Bonds34

About (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate

(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate (PubChem CID 71587669) has the molecular formula C37H74O4 and a molecular weight of 583.00 g/mol. Its IUPAC name is (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate.

Molecular Properties

Compound Name(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate
PubChem CID71587669
Molecular FormulaC37H74O4
Molecular Weight583.00 g/mol
Exact Mass582.56
IUPAC Name(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-32-40-33-36(38)34-41-37(39)31-28-25-22-19-16-13-12-15-18-21-24-27-30-35(2)3/h35-36,38H,4-34H2,1-3H3
InChIKeyRBRSLVLEJJBYHC-UHFFFAOYSA-N
XLogP11.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate?
The IUPAC name of (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate (CID 71587669) is (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate.
What is the SMILES notation for (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate?
The canonical SMILES for (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate is CCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate?
The InChIKey is RBRSLVLEJJBYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-32-40-33-36(38)34-41-37(39)31-28-25-22-19-16-13-12-15-18-21-24-27-30-35(2)3/h35-36,38H,4-34H2,1-3H3.
What are the key properties of (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate?
(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate has a molecular weight of 583.00 g/mol, XLogP of 11.51, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate is sourced from PubChem (CID 71587669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).