(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate

C25H41NO2 — CID 131841357

IUPAC(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate
SMILESC=C(C)C(C#N)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3/b9-8-,12-11-
InChIKeyAJPBIUFGQARABL-MURFETPASA-N
MW387.61 g/mol
LogP7.59
Rot. Bonds18

About (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate

(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 131841357) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

Compound Name(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate
PubChem CID131841357
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate
SMILESC=C(C)C(C#N)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3/b9-8-,12-11-
InChIKeyAJPBIUFGQARABL-MURFETPASA-N
XLogP7.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate
CID 131841352
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 166737219
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate
CID 131750385
[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
CID 165233546
[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] (Z)-octacos-17-enoate
CID 165239155
[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 165205137
[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-tetracosanoyloxypropyl] (Z)-octacos-17-enoate
CID 165203502

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate?
The IUPAC name of (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate (CID 131841357) is (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate.
What is the SMILES notation for (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate?
The canonical SMILES for (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate is C=C(C)C(C#N)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate?
The InChIKey is AJPBIUFGQARABL-MURFETPASA-N. The full InChI is InChI=1S/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3/b9-8-,12-11-.
What are the key properties of (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate?
(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 387.61 g/mol, XLogP of 7.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 131841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).