18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid

C38H68N2O4 — CID 67767246

IUPAC18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCN1CCN=C1CCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C38H68N2O4/c41-37(42)31-27-23-19-15-11-7-2-1-5-9-13-17-21-25-29-34-40-35-33-39-36(40)30-26-22-18-14-10-6-3-4-8-12-16-20-24-28-32-38(43)44/h1-4H,5-35H2,(H,41,42)(H,43,44)
InChIKeyOMJCRTVXEOJNFA-UHFFFAOYSA-N
MW616.97 g/mol
LogP10.90
Rot. Bonds33

About 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid

18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid (PubChem CID 67767246) has the molecular formula C38H68N2O4 and a molecular weight of 616.97 g/mol. Its IUPAC name is 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid
PubChem CID67767246
Molecular FormulaC38H68N2O4
Molecular Weight616.97 g/mol
Exact Mass616.52
IUPAC Name18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCN1CCN=C1CCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C38H68N2O4/c41-37(42)31-27-23-19-15-11-7-2-1-5-9-13-17-21-25-29-34-40-35-33-39-36(40)30-26-22-18-14-10-6-3-4-8-12-16-20-24-28-32-38(43)44/h1-4H,5-35H2,(H,41,42)(H,43,44)
InChIKeyOMJCRTVXEOJNFA-UHFFFAOYSA-N
XLogP10.90
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid
CID 67767247
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 3023578
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 161246813
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
(Z)-N-[2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide;hydrochloride
CID 173219048
2-[2-[(E)-non-7-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327482
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-dec-7-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327506

Frequently Asked Questions

What is the IUPAC name of 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid?
The IUPAC name of 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid (CID 67767246) is 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid.
What is the SMILES notation for 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid?
The canonical SMILES for 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCCN1CCN=C1CCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid?
The InChIKey is OMJCRTVXEOJNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O4/c41-37(42)31-27-23-19-15-11-7-2-1-5-9-13-17-21-25-29-34-40-35-33-39-36(40)30-26-22-18-14-10-6-3-4-8-12-16-20-24-28-32-38(43)44/h1-4H,5-35H2,(H,41,42)(H,43,44).
What are the key properties of 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid?
18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid has a molecular weight of 616.97 g/mol, XLogP of 10.90, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid is sourced from PubChem (CID 67767246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).