2-dodecyl-1-methylimidazole;prop-2-enoic acid

C19H34N2O2 — CID 175068688

IUPAC2-dodecyl-1-methylimidazole;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCc1nccn1C
InChIInChI=1S/C16H30N2.C3H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17-14-15-18(16)2;1-2-3(4)5/h14-15H,3-13H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyCHIFNOKPBVSQIQ-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.14
Rot. Bonds12

About 2-dodecyl-1-methylimidazole;prop-2-enoic acid

2-dodecyl-1-methylimidazole;prop-2-enoic acid (PubChem CID 175068688) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-dodecyl-1-methylimidazole;prop-2-enoic acid.

Molecular Properties

Compound Name2-dodecyl-1-methylimidazole;prop-2-enoic acid
PubChem CID175068688
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name2-dodecyl-1-methylimidazole;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCc1nccn1C
InChIInChI=1S/C16H30N2.C3H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17-14-15-18(16)2;1-2-3(4)5/h14-15H,3-13H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyCHIFNOKPBVSQIQ-UHFFFAOYSA-N
XLogP5.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434
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CID 174928175
alumane;2-hexyl-1-methylimidazole;tetrahydrochloride
CID 174887731
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
N,N-bis[3-(1-methylimidazol-2-yl)propyl]heptan-1-amine
CID 140833514
1-(1-methylimidazol-2-yl)heptan-4-one
CID 79761318
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-butyl-1-methylimidazole;fluoroform
CID 162050255
1,2-di(pentadecyl)imidazole
CID 69388452

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-methylimidazole;prop-2-enoic acid?
The IUPAC name of 2-dodecyl-1-methylimidazole;prop-2-enoic acid (CID 175068688) is 2-dodecyl-1-methylimidazole;prop-2-enoic acid.
What is the SMILES notation for 2-dodecyl-1-methylimidazole;prop-2-enoic acid?
The canonical SMILES for 2-dodecyl-1-methylimidazole;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCc1nccn1C.
What is the InChIKey of 2-dodecyl-1-methylimidazole;prop-2-enoic acid?
The InChIKey is CHIFNOKPBVSQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2.C3H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17-14-15-18(16)2;1-2-3(4)5/h14-15H,3-13H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 2-dodecyl-1-methylimidazole;prop-2-enoic acid?
2-dodecyl-1-methylimidazole;prop-2-enoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-methylimidazole;prop-2-enoic acid is sourced from PubChem (CID 175068688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).