[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate

C31H54N2O2 — CID 174297259

IUPAC[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate
SMILESC=C(C)C(CC)C(COC(=O)CCCCCCC/C=C\CCCCCCCC)Cc1cncn1C
InChIInChI=1S/C31H54N2O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(34)35-25-28(30(7-2)27(3)4)23-29-24-32-26-33(29)5/h14-15,24,26,28,30H,3,6-13,16-23,25H2,1-2,4-5H3/b15-14-
InChIKeyFVUCPTIAPYZQFL-PFONDFGASA-N
MW486.79 g/mol
LogP8.76
Rot. Bonds22

About [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate

[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate (PubChem CID 174297259) has the molecular formula C31H54N2O2 and a molecular weight of 486.79 g/mol. Its IUPAC name is [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate
PubChem CID174297259
Molecular FormulaC31H54N2O2
Molecular Weight486.79 g/mol
Exact Mass486.42
IUPAC Name[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate
SMILESC=C(C)C(CC)C(COC(=O)CCCCCCC/C=C\CCCCCCCC)Cc1cncn1C
InChIInChI=1S/C31H54N2O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(34)35-25-28(30(7-2)27(3)4)23-29-24-32-26-33(29)5/h14-15,24,26,28,30H,3,6-13,16-23,25H2,1-2,4-5H3/b15-14-
InChIKeyFVUCPTIAPYZQFL-PFONDFGASA-N
XLogP8.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide
CID 171744606
[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166075380
[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate
CID 166075390
[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170650383
[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate
CID 174297601
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate (CID 174297259) is [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate is C=C(C)C(CC)C(COC(=O)CCCCCCC/C=C\CCCCCCCC)Cc1cncn1C.
What is the InChIKey of [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate?
The InChIKey is FVUCPTIAPYZQFL-PFONDFGASA-N. The full InChI is InChI=1S/C31H54N2O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(34)35-25-28(30(7-2)27(3)4)23-29-24-32-26-33(29)5/h14-15,24,26,28,30H,3,6-13,16-23,25H2,1-2,4-5H3/b15-14-.
What are the key properties of [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate?
[3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate has a molecular weight of 486.79 g/mol, XLogP of 8.76, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-methyl-2-[(3-methylimidazol-4-yl)methyl]pent-4-enyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 174297259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).