4-hexadecanoyloxypentan-2-yl octadecanoate

C39H76O4 — CID 86056824

IUPAC4-hexadecanoyloxypentan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CC(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)43-37(4)35-36(3)42-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h36-37H,5-35H2,1-4H3
InChIKeyVSUKZJHBWZXYKB-UHFFFAOYSA-N
MW609.03 g/mol
LogP12.98
Rot. Bonds34

About 4-hexadecanoyloxypentan-2-yl octadecanoate

4-hexadecanoyloxypentan-2-yl octadecanoate (PubChem CID 86056824) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is 4-hexadecanoyloxypentan-2-yl octadecanoate.

Molecular Properties

Compound Name4-hexadecanoyloxypentan-2-yl octadecanoate
PubChem CID86056824
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Name4-hexadecanoyloxypentan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CC(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)43-37(4)35-36(3)42-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h36-37H,5-35H2,1-4H3
InChIKeyVSUKZJHBWZXYKB-UHFFFAOYSA-N
XLogP12.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hexadecanoyloxypentan-2-yl octadecanoate 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

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
octatriacontan-2-yl dodecanoate
CID 174214599
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
CID 165051980
CID 165051980

Frequently Asked Questions

What is the IUPAC name of 4-hexadecanoyloxypentan-2-yl octadecanoate?
The IUPAC name of 4-hexadecanoyloxypentan-2-yl octadecanoate (CID 86056824) is 4-hexadecanoyloxypentan-2-yl octadecanoate.
What is the SMILES notation for 4-hexadecanoyloxypentan-2-yl octadecanoate?
The canonical SMILES for 4-hexadecanoyloxypentan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)CC(C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 4-hexadecanoyloxypentan-2-yl octadecanoate?
The InChIKey is VSUKZJHBWZXYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)43-37(4)35-36(3)42-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h36-37H,5-35H2,1-4H3.
What are the key properties of 4-hexadecanoyloxypentan-2-yl octadecanoate?
4-hexadecanoyloxypentan-2-yl octadecanoate has a molecular weight of 609.03 g/mol, XLogP of 12.98, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecanoyloxypentan-2-yl octadecanoate is sourced from PubChem (CID 86056824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).