[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate

C33H64O5 — CID 131802783

IUPAC[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIInChI=1S/C33H64O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-32(35)37-30-31(29-34)38-33(36)28-26-23-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
InChIKeyCSPQFUGHYJVYJM-HKBQPEDESA-N
MW540.87 g/mol
LogP9.62
Rot. Bonds30

About [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate

[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate (PubChem CID 131802783) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate
PubChem CID131802783
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIInChI=1S/C33H64O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-32(35)37-30-31(29-34)38-33(36)28-26-23-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
InChIKeyCSPQFUGHYJVYJM-HKBQPEDESA-N
XLogP9.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate 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 [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate (CID 131802783) is [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate?
The InChIKey is CSPQFUGHYJVYJM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H64O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-32(35)37-30-31(29-34)38-33(36)28-26-23-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate?
[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate has a molecular weight of 540.87 g/mol, XLogP of 9.62, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate is sourced from PubChem (CID 131802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).