[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate

C31H60O5 — CID 54553828

IUPAC[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C31H60O5/c1-27(2)21-17-13-9-5-7-11-15-19-23-30(33)35-26-29(25-32)36-31(34)24-20-16-12-8-6-10-14-18-22-28(3)4/h27-29,32H,5-26H2,1-4H3
InChIKeyZLTPBXYITAVQBP-UHFFFAOYSA-N
MW512.82 g/mol
LogP8.55
Rot. Bonds26

About [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate

[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate (PubChem CID 54553828) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
PubChem CID54553828
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Name[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C31H60O5/c1-27(2)21-17-13-9-5-7-11-15-19-23-30(33)35-26-29(25-32)36-31(34)24-20-16-12-8-6-10-14-18-22-28(3)4/h27-29,32H,5-26H2,1-4H3
InChIKeyZLTPBXYITAVQBP-UHFFFAOYSA-N
XLogP8.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate?
The IUPAC name of [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate (CID 54553828) is [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate.
What is the SMILES notation for [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate?
The canonical SMILES for [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate is CC(C)CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate?
The InChIKey is ZLTPBXYITAVQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O5/c1-27(2)21-17-13-9-5-7-11-15-19-23-30(33)35-26-29(25-32)36-31(34)24-20-16-12-8-6-10-14-18-22-28(3)4/h27-29,32H,5-26H2,1-4H3.
What are the key properties of [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate?
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate has a molecular weight of 512.82 g/mol, XLogP of 8.55, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate is sourced from PubChem (CID 54553828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).