2-dodecanoyloxypropyl pentadecanoate

C30H58O4 — CID 74829220

IUPAC2-dodecanoyloxypropyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H58O4/c1-4-6-8-10-12-14-15-16-18-19-21-23-25-29(31)33-27-28(3)34-30(32)26-24-22-20-17-13-11-9-7-5-2/h28H,4-27H2,1-3H3
InChIKeyDAYBCIAFGNEOBL-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.47
Rot. Bonds26

About 2-dodecanoyloxypropyl pentadecanoate

2-dodecanoyloxypropyl pentadecanoate (PubChem CID 74829220) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 2-dodecanoyloxypropyl pentadecanoate.

Molecular Properties

Compound Name2-dodecanoyloxypropyl pentadecanoate
PubChem CID74829220
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name2-dodecanoyloxypropyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H58O4/c1-4-6-8-10-12-14-15-16-18-19-21-23-25-29(31)33-27-28(3)34-30(32)26-24-22-20-17-13-11-9-7-5-2/h28H,4-27H2,1-3H3
InChIKeyDAYBCIAFGNEOBL-UHFFFAOYSA-N
XLogP9.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
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 pentadecanoate?
The IUPAC name of 2-dodecanoyloxypropyl pentadecanoate (CID 74829220) is 2-dodecanoyloxypropyl pentadecanoate.
What is the SMILES notation for 2-dodecanoyloxypropyl pentadecanoate?
The canonical SMILES for 2-dodecanoyloxypropyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-dodecanoyloxypropyl pentadecanoate?
The InChIKey is DAYBCIAFGNEOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-6-8-10-12-14-15-16-18-19-21-23-25-29(31)33-27-28(3)34-30(32)26-24-22-20-17-13-11-9-7-5-2/h28H,4-27H2,1-3H3.
What are the key properties of 2-dodecanoyloxypropyl pentadecanoate?
2-dodecanoyloxypropyl pentadecanoate has a molecular weight of 482.79 g/mol, XLogP of 9.47, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxypropyl pentadecanoate is sourced from PubChem (CID 74829220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).