[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate

C34H66O5 — CID 131802131

IUPAC[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C34H66O5/c1-4-6-7-8-17-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKeyVQUGDLWIGFCJJV-JYUUXGOASA-N
MW554.90 g/mol
LogP9.86
Rot. Bonds30

About [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate

[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate (PubChem CID 131802131) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
PubChem CID131802131
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C34H66O5/c1-4-6-7-8-17-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKeyVQUGDLWIGFCJJV-JYUUXGOASA-N
XLogP9.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.86
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] 18-methylicosanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate (CID 131802131) is [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate is CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
The InChIKey is VQUGDLWIGFCJJV-JYUUXGOASA-N. The full InChI is InChI=1S/C34H66O5/c1-4-6-7-8-17-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate has a molecular weight of 554.90 g/mol, XLogP of 9.86, 30 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] 18-methylicosanoate is sourced from PubChem (CID 131802131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).