[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate

C38H74O5 — CID 131802135

IUPAC[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C38H74O5/c1-4-6-7-8-21-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-22-24-27-30-35(3)5-2/h35-36,39H,4-34H2,1-3H3/t35?,36-/m0/s1
InChIKeySHDPFRJSPPSCJE-UHBYFKDRSA-N
MW611.01 g/mol
LogP11.42
Rot. Bonds34

About [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate

[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131802135) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate
PubChem CID131802135
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C38H74O5/c1-4-6-7-8-21-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-22-24-27-30-35(3)5-2/h35-36,39H,4-34H2,1-3H3/t35?,36-/m0/s1
InChIKeySHDPFRJSPPSCJE-UHBYFKDRSA-N
XLogP11.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.42
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] 22-methyltetracosanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate (CID 131802135) is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate?
The InChIKey is SHDPFRJSPPSCJE-UHBYFKDRSA-N. The full InChI is InChI=1S/C38H74O5/c1-4-6-7-8-21-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-22-24-27-30-35(3)5-2/h35-36,39H,4-34H2,1-3H3/t35?,36-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate?
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 611.01 g/mol, XLogP of 11.42, 34 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] 22-methyltetracosanoate is sourced from PubChem (CID 131802135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).