1,3-di(heptanoyloxy)propan-2-yl octanoate

C25H46O6 — CID 169445120

IUPAC1,3-di(heptanoyloxy)propan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
InChIInChI=1S/C25H46O6/c1-4-7-10-13-16-19-25(28)31-22(20-29-23(26)17-14-11-8-5-2)21-30-24(27)18-15-12-9-6-3/h22H,4-21H2,1-3H3
InChIKeyBXMJSHNWVSGWLS-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.29
Rot. Bonds21

About 1,3-di(heptanoyloxy)propan-2-yl octanoate

1,3-di(heptanoyloxy)propan-2-yl octanoate (PubChem CID 169445120) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1,3-di(heptanoyloxy)propan-2-yl octanoate.

Molecular Properties

Compound Name1,3-di(heptanoyloxy)propan-2-yl octanoate
PubChem CID169445120
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name1,3-di(heptanoyloxy)propan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
InChIInChI=1S/C25H46O6/c1-4-7-10-13-16-19-25(28)31-22(20-29-23(26)17-14-11-8-5-2)21-30-24(27)18-15-12-9-6-3/h22H,4-21H2,1-3H3
InChIKeyBXMJSHNWVSGWLS-UHFFFAOYSA-N
XLogP6.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-di(heptanoyloxy)propan-2-yl octanoate 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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 1,3-di(heptanoyloxy)propan-2-yl octanoate?
The IUPAC name of 1,3-di(heptanoyloxy)propan-2-yl octanoate (CID 169445120) is 1,3-di(heptanoyloxy)propan-2-yl octanoate.
What is the SMILES notation for 1,3-di(heptanoyloxy)propan-2-yl octanoate?
The canonical SMILES for 1,3-di(heptanoyloxy)propan-2-yl octanoate is CCCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC.
What is the InChIKey of 1,3-di(heptanoyloxy)propan-2-yl octanoate?
The InChIKey is BXMJSHNWVSGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-4-7-10-13-16-19-25(28)31-22(20-29-23(26)17-14-11-8-5-2)21-30-24(27)18-15-12-9-6-3/h22H,4-21H2,1-3H3.
What are the key properties of 1,3-di(heptanoyloxy)propan-2-yl octanoate?
1,3-di(heptanoyloxy)propan-2-yl octanoate has a molecular weight of 442.64 g/mol, XLogP of 6.29, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(heptanoyloxy)propan-2-yl octanoate is sourced from PubChem (CID 169445120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).