acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate

C41H78O8 — CID 172801868

IUPACacetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
SMILESCC(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2;1-2(3)4/h36H,4-35H2,1-3H3;1H3,(H,3,4)
InChIKeyQYZNRLRDMGTWMR-UHFFFAOYSA-N
MW699.07 g/mol
LogP11.84
Rot. Bonds35

About acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate

acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate (PubChem CID 172801868) has the molecular formula C41H78O8 and a molecular weight of 699.07 g/mol. Its IUPAC name is acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate.

Molecular Properties

Compound Nameacetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
PubChem CID172801868
Molecular FormulaC41H78O8
Molecular Weight699.07 g/mol
Exact Mass698.57
IUPAC Nameacetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
SMILESCC(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2;1-2(3)4/h36H,4-35H2,1-3H3;1H3,(H,3,4)
InChIKeyQYZNRLRDMGTWMR-UHFFFAOYSA-N
XLogP11.84
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate 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 acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate?
The IUPAC name of acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate (CID 172801868) is acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate.
What is the SMILES notation for acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate?
The canonical SMILES for acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate is CC(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate?
The InChIKey is QYZNRLRDMGTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2;1-2(3)4/h36H,4-35H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate?
acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate has a molecular weight of 699.07 g/mol, XLogP of 11.84, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate is sourced from PubChem (CID 172801868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).