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

C43H80O8 — CID 161430594

IUPAC2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6.C4H6O2/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;1-3(2)4(5)6/h36H,4-35H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyVXYLVXPWJSVOOF-UHFFFAOYSA-N
MW725.11 g/mol
LogP12.39
Rot. Bonds36

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

2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid (PubChem CID 161430594) has the molecular formula C43H80O8 and a molecular weight of 725.11 g/mol. Its IUPAC name is 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid
PubChem CID161430594
Molecular FormulaC43H80O8
Molecular Weight725.11 g/mol
Exact Mass724.59
IUPAC Name2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6.C4H6O2/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;1-3(2)4(5)6/h36H,4-35H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyVXYLVXPWJSVOOF-UHFFFAOYSA-N
XLogP12.39
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.11
LogP ≤ 512.39
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
CID 172801868
[(2R)-1-heptadecanoyloxy-3-hexadecanoyloxypropan-2-yl] nonadecanoate
CID 131815042
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
CID 131805351
(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate
CID 164501169
[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 131777975
2,3-di(heptadecanoyloxy)propyl octacosanoate
CID 165202616
[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811423
1,3-di(hexadecanoyloxy)propan-2-yl docosanoate
CID 131755057
(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate
CID 165302598
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290

Frequently Asked Questions

What is the IUPAC name of 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid?
The IUPAC name of 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid (CID 161430594) is 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid?
The InChIKey is VXYLVXPWJSVOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6.C4H6O2/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;1-3(2)4(5)6/h36H,4-35H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid?
2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid has a molecular weight of 725.11 g/mol, XLogP of 12.39, 36 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;2-methylprop-2-enoic acid is sourced from PubChem (CID 161430594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).