2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate

C25H40O5 — CID 141232537

IUPAC2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate
SMILESC=C(C)C(=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OCC(C)O
InChIInChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30-24(27)21(2)3)25(28)29-20-22(4)26/h6-7,9-10,12-13,22-23,26H,2,5,8,11,14-20H2,1,3-4H3/b7-6-,10-9-,13-12-
InChIKeyHUCDCKRPTJTQSS-QNEBEIHSSA-N
MW420.59 g/mol
LogP5.60
Rot. Bonds17

About 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate

2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate (PubChem CID 141232537) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate
PubChem CID141232537
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate
SMILESC=C(C)C(=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OCC(C)O
InChIInChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30-24(27)21(2)3)25(28)29-20-22(4)26/h6-7,9-10,12-13,22-23,26H,2,5,8,11,14-20H2,1,3-4H3/b7-6-,10-9-,13-12-
InChIKeyHUCDCKRPTJTQSS-QNEBEIHSSA-N
XLogP5.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.60
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-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate?
The IUPAC name of 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate (CID 141232537) is 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate.
What is the SMILES notation for 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate?
The canonical SMILES for 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate is C=C(C)C(=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate?
The InChIKey is HUCDCKRPTJTQSS-QNEBEIHSSA-N. The full InChI is InChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30-24(27)21(2)3)25(28)29-20-22(4)26/h6-7,9-10,12-13,22-23,26H,2,5,8,11,14-20H2,1,3-4H3/b7-6-,10-9-,13-12-.
What are the key properties of 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate?
2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate has a molecular weight of 420.59 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate is sourced from PubChem (CID 141232537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).