[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate

C25H48O4 — CID 11112414

IUPAC[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate
SMILESCC(C)CCCCCCCCCCCCC/C=C\CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C25H48O4/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(28)29-22-24(27)21-26/h12,14,23-24,26-27H,3-11,13,15-22H2,1-2H3/b14-12-/t24-/m0/s1
InChIKeyMPXRWZKBFNUKJV-JYAZYPBOSA-N
MW412.66 g/mol
LogP6.34
Rot. Bonds21

About [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate

[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate (PubChem CID 11112414) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate
PubChem CID11112414
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate
SMILESCC(C)CCCCCCCCCCCCC/C=C\CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C25H48O4/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(28)29-22-24(27)21-26/h12,14,23-24,26-27H,3-11,13,15-22H2,1-2H3/b14-12-/t24-/m0/s1
InChIKeyMPXRWZKBFNUKJV-JYAZYPBOSA-N
XLogP6.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate (CID 11112414) is [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate is CC(C)CCCCCCCCCCCCC/C=C\CCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate?
The InChIKey is MPXRWZKBFNUKJV-JYAZYPBOSA-N. The full InChI is InChI=1S/C25H48O4/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(28)29-22-24(27)21-26/h12,14,23-24,26-27H,3-11,13,15-22H2,1-2H3/b14-12-/t24-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate?
[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate has a molecular weight of 412.66 g/mol, XLogP of 6.34, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate is sourced from PubChem (CID 11112414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).