[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate

C24H46O4 — CID 71684446

IUPAC[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate
SMILESCCCCCCCCCC(=O)C[C@@H](CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-23(26)19-22(20-25)21-28-24(27)18-16-14-12-10-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1
InChIKeyMZMPYSXSCFDIIR-QFIPXVFZSA-N
MW398.63 g/mol
LogP6.38
Rot. Bonds21

About [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate

[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate (PubChem CID 71684446) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate
PubChem CID71684446
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate
SMILESCCCCCCCCCC(=O)C[C@@H](CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-23(26)19-22(20-25)21-28-24(27)18-16-14-12-10-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1
InChIKeyMZMPYSXSCFDIIR-QFIPXVFZSA-N
XLogP6.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(hydroxymethyl)-4-oxotridecyl] decanoate?
The IUPAC name of [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate (CID 71684446) is [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate?
The canonical SMILES for [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate is CCCCCCCCCC(=O)C[C@@H](CO)COC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate?
The InChIKey is MZMPYSXSCFDIIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-23(26)19-22(20-25)21-28-24(27)18-16-14-12-10-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate?
[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate has a molecular weight of 398.63 g/mol, XLogP of 6.38, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate is sourced from PubChem (CID 71684446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).