[2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate

C24H42O5 — CID 58150783

IUPAC[2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(O)COC(=O)C(=C)CCCCCCC
InChIInChI=1S/C24H42O5/c1-4-6-8-10-11-12-14-16-18-23(26)28-19-22(25)20-29-24(27)21(3)17-15-13-9-7-5-2/h4,22,25H,1,3,5-20H2,2H3
InChIKeyFSYWVVGSTYVPOM-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.66
Rot. Bonds20

About [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate

[2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate (PubChem CID 58150783) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate
PubChem CID58150783
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name[2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(O)COC(=O)C(=C)CCCCCCC
InChIInChI=1S/C24H42O5/c1-4-6-8-10-11-12-14-16-18-23(26)28-19-22(25)20-29-24(27)21(3)17-15-13-9-7-5-2/h4,22,25H,1,3,5-20H2,2H3
InChIKeyFSYWVVGSTYVPOM-UHFFFAOYSA-N
XLogP5.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate?
The IUPAC name of [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate (CID 58150783) is [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate?
The canonical SMILES for [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate is C=CCCCCCCCCC(=O)OCC(O)COC(=O)C(=C)CCCCCCC.
What is the InChIKey of [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate?
The InChIKey is FSYWVVGSTYVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-4-6-8-10-11-12-14-16-18-23(26)28-19-22(25)20-29-24(27)21(3)17-15-13-9-7-5-2/h4,22,25H,1,3,5-20H2,2H3.
What are the key properties of [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate?
[2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate has a molecular weight of 410.60 g/mol, XLogP of 5.66, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylidenenonanoyloxy)propyl] undec-10-enoate is sourced from PubChem (CID 58150783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).