2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol

C29H58O6 — CID 87063295

IUPAC2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC.OCCO
InChIInChI=1S/C27H52O4.C2H6O2/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2;3-1-2-4/h25H,4-24H2,1-3H3;3-4H,1-2H2
InChIKeyNAPQZAIIYQNMLJ-UHFFFAOYSA-N
MW502.78 g/mol
LogP7.27
Rot. Bonds24

About 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol

2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol (PubChem CID 87063295) has the molecular formula C29H58O6 and a molecular weight of 502.78 g/mol. Its IUPAC name is 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol.

Molecular Properties

Compound Name2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
PubChem CID87063295
Molecular FormulaC29H58O6
Molecular Weight502.78 g/mol
Exact Mass502.42
IUPAC Name2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC.OCCO
InChIInChI=1S/C27H52O4.C2H6O2/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2;3-1-2-4/h25H,4-24H2,1-3H3;3-4H,1-2H2
InChIKeyNAPQZAIIYQNMLJ-UHFFFAOYSA-N
XLogP7.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903

Frequently Asked Questions

What is the IUPAC name of 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol?
The IUPAC name of 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol (CID 87063295) is 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol.
What is the SMILES notation for 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol?
The canonical SMILES for 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol is CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC.OCCO.
What is the InChIKey of 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol?
The InChIKey is NAPQZAIIYQNMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4.C2H6O2/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2;3-1-2-4/h25H,4-24H2,1-3H3;3-4H,1-2H2.
What are the key properties of 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol?
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol has a molecular weight of 502.78 g/mol, XLogP of 7.27, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol is sourced from PubChem (CID 87063295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).