[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

C39H76O5 — CID 3034483

IUPAC[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-38(41)43-34-37(33-40)44-39(42)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3
InChIKeyCMPDPBDUZTUXAD-UHFFFAOYSA-N
MW625.03 g/mol
LogP11.67
Rot. Bonds34

About [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 3034483) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
PubChem CID3034483
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-38(41)43-34-37(33-40)44-39(42)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3
InChIKeyCMPDPBDUZTUXAD-UHFFFAOYSA-N
XLogP11.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 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

Related Compounds

Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
1-Decanoylglycerol
CID 92926
Monolaurin
CID 14871
Glyceryl Myristate
CID 79050
2-Palmitoylglycerol
CID 123409
Glyceryl 1,3-distearate
CID 101269
1,3-Dipalmitin
CID 68149
1-Palmitoyl-sn-glycerol
CID 3084463
Glyceryl Monobehenate
CID 5362585
1-Monopalmitin
CID 14900
Glyceryl 1,2-dicaprylate
CID 1323

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The IUPAC name of [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (CID 3034483) is [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.
What is the SMILES notation for [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The canonical SMILES for [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The InChIKey is CMPDPBDUZTUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-38(41)43-34-37(33-40)44-39(42)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3.
What are the key properties of [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 625.03 g/mol, XLogP of 11.67, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 3034483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).