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

C51H98O8 — CID 161443487

IUPAC2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6.C12H24O2/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;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h36H,4-35H2,1-3H3;2-11H2,1H3,(H,13,14)
InChIKeyVZPALUFGPNWCNB-UHFFFAOYSA-N
MW839.34 g/mol
LogP15.74
Rot. Bonds45

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

2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid (PubChem CID 161443487) has the molecular formula C51H98O8 and a molecular weight of 839.34 g/mol. Its IUPAC name is 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid.

Molecular Properties

Compound Name2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
PubChem CID161443487
Molecular FormulaC51H98O8
Molecular Weight839.34 g/mol
Exact Mass838.73
IUPAC Name2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6.C12H24O2/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;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h36H,4-35H2,1-3H3;2-11H2,1H3,(H,13,14)
InChIKeyVZPALUFGPNWCNB-UHFFFAOYSA-N
XLogP15.74
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.34
LogP ≤ 515.74
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'}

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Related Compounds

5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
CID 23322903
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 10211876
4-[(2R)-2,3-di(octadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 166038716
4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 102042699
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131804771
[(2R)-2,3-di(tetradecanoyloxy)propyl] heptadecanoate
CID 56936555
(2-icosanoyloxy-3-tetradecanoyloxypropyl) docosanoate
CID 132972944
[(2S)-1-decanoyloxy-3-heptadecanoyloxypropan-2-yl] henicosanoate
CID 131778790
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
CID 165291031
(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
CID 165243918
[(2S)-2-decanoyloxy-3-heptadecanoyloxypropyl] icosanoate
CID 131813482

Frequently Asked Questions

What is the IUPAC name of 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid?
The IUPAC name of 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid (CID 161443487) is 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid.
What is the SMILES notation for 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid?
The canonical SMILES for 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid?
The InChIKey is VZPALUFGPNWCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6.C12H24O2/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;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h36H,4-35H2,1-3H3;2-11H2,1H3,(H,13,14).
What are the key properties of 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid?
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid has a molecular weight of 839.34 g/mol, XLogP of 15.74, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid is sourced from PubChem (CID 161443487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).