propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C21H36O2 — CID 14947687

IUPACpropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h5-6,8-9,11-12,20H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeySQOVKJOWVZUDDC-AGRJPVHOSA-N
MW320.52 g/mol
LogP6.53
Rot. Bonds14

About propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 14947687) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Namepropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID14947687
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namepropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h5-6,8-9,11-12,20H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeySQOVKJOWVZUDDC-AGRJPVHOSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 14947687) is propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is SQOVKJOWVZUDDC-AGRJPVHOSA-N. The full InChI is InChI=1S/C21H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h5-6,8-9,11-12,20H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-.
What are the key properties of propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 320.52 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 14947687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).