[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate

C30H58O5 — CID 131802122

IUPAC[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C30H58O5/c1-4-6-7-8-13-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-10-9-11-14-16-19-22-27(3)5-2/h27-28,31H,4-26H2,1-3H3/t27?,28-/m0/s1
InChIKeyNFJTYOOTXIAZGM-CPRJBALCSA-N
MW498.79 g/mol
LogP8.30
Rot. Bonds26

About [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate

[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate (PubChem CID 131802122) has the molecular formula C30H58O5 and a molecular weight of 498.79 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate
PubChem CID131802122
Molecular FormulaC30H58O5
Molecular Weight498.79 g/mol
Exact Mass498.43
IUPAC Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C30H58O5/c1-4-6-7-8-13-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-10-9-11-14-16-19-22-27(3)5-2/h27-28,31H,4-26H2,1-3H3/t27?,28-/m0/s1
InChIKeyNFJTYOOTXIAZGM-CPRJBALCSA-N
XLogP8.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 58.30
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate (CID 131802122) is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate is CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate?
The InChIKey is NFJTYOOTXIAZGM-CPRJBALCSA-N. The full InChI is InChI=1S/C30H58O5/c1-4-6-7-8-13-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-10-9-11-14-16-19-22-27(3)5-2/h27-28,31H,4-26H2,1-3H3/t27?,28-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate?
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate has a molecular weight of 498.79 g/mol, XLogP of 8.30, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate is sourced from PubChem (CID 131802122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).