(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate

C63H124O5 — CID 87397631

IUPAC(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H124O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-62(65)67-60-61(59-64)68-63(66)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61,64H,3-60H2,1-2H3
InChIKeyVJRUEMJRKYQPPA-UHFFFAOYSA-N
MW961.68 g/mol
LogP21.32
Rot. Bonds60

About (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate

(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate (PubChem CID 87397631) has the molecular formula C63H124O5 and a molecular weight of 961.68 g/mol. Its IUPAC name is (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate.

Molecular Properties

Compound Name(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate
PubChem CID87397631
Molecular FormulaC63H124O5
Molecular Weight961.68 g/mol
Exact Mass960.94
IUPAC Name(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H124O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-62(65)67-60-61(59-64)68-63(66)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61,64H,3-60H2,1-2H3
InChIKeyVJRUEMJRKYQPPA-UHFFFAOYSA-N
XLogP21.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds60
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.68
LogP ≤ 521.32
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-triacontanoyloxypropyl) triacontanoate 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

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate?
The IUPAC name of (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate (CID 87397631) is (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate.
What is the SMILES notation for (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate?
The canonical SMILES for (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate?
The InChIKey is VJRUEMJRKYQPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H124O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-62(65)67-60-61(59-64)68-63(66)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61,64H,3-60H2,1-2H3.
What are the key properties of (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate?
(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate has a molecular weight of 961.68 g/mol, XLogP of 21.32, 60 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-triacontanoyloxypropyl) triacontanoate is sourced from PubChem (CID 87397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).