octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole

C39H74N2O2 — CID 70617412

IUPACoctadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCN1C=NCC1
InChIInChI=1S/C21H40N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,21H,2-8,11-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyKDHCQUBJIUOROR-UHFFFAOYSA-N
MW603.03 g/mol
LogP12.48
Rot. Bonds31

About octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole

octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole (PubChem CID 70617412) has the molecular formula C39H74N2O2 and a molecular weight of 603.03 g/mol. Its IUPAC name is octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole.

Molecular Properties

Compound Nameoctadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
PubChem CID70617412
Molecular FormulaC39H74N2O2
Molecular Weight603.03 g/mol
Exact Mass602.58
IUPAC Nameoctadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCN1C=NCC1
InChIInChI=1S/C21H40N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,21H,2-8,11-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyKDHCQUBJIUOROR-UHFFFAOYSA-N
XLogP12.48
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.03
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptyl-4,5-dihydroimidazole
CID 19733963
zinc;(Z)-octadec-9-enoic acid;dibromide
CID 175148691
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole?
The IUPAC name of octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole (CID 70617412) is octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole.
What is the SMILES notation for octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole?
The canonical SMILES for octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCN1C=NCC1.
What is the InChIKey of octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole?
The InChIKey is KDHCQUBJIUOROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,21H,2-8,11-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20).
What are the key properties of octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole?
octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole has a molecular weight of 603.03 g/mol, XLogP of 12.48, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole is sourced from PubChem (CID 70617412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).