2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate

C22H34O4 — CID 141451976

IUPAC2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
SMILESC=C(C)C(=O)OC(=O)C(O)CCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(25)26-21(24)19(2)3/h5-6,8-9,11-12,20,23H,2,4,7,10,13-18H2,1,3H3/b6-5-,9-8-,12-11-
InChIKeyFBCSYIUXRWGVCL-AGRJPVHOSA-N
MW362.51 g/mol
LogP5.19
Rot. Bonds14

About 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate

2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate (PubChem CID 141451976) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
PubChem CID141451976
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
SMILESC=C(C)C(=O)OC(=O)C(O)CCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(25)26-21(24)19(2)3/h5-6,8-9,11-12,20,23H,2,4,7,10,13-18H2,1,3H3/b6-5-,9-8-,12-11-
InChIKeyFBCSYIUXRWGVCL-AGRJPVHOSA-N
XLogP5.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate?
The IUPAC name of 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate (CID 141451976) is 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate.
What is the SMILES notation for 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate?
The canonical SMILES for 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate is C=C(C)C(=O)OC(=O)C(O)CCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate?
The InChIKey is FBCSYIUXRWGVCL-AGRJPVHOSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(25)26-21(24)19(2)3/h5-6,8-9,11-12,20,23H,2,4,7,10,13-18H2,1,3H3/b6-5-,9-8-,12-11-.
What are the key properties of 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate?
2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate has a molecular weight of 362.51 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate is sourced from PubChem (CID 141451976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).