formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol

C18H30N2O4 — CID 175229006

IUPACformic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol
SMILESCCCCCCCCN1C=C(C(O)c2ccco2)N(C)C1.O=CO
InChIInChI=1S/C17H28N2O2.CH2O2/c1-3-4-5-6-7-8-11-19-13-15(18(2)14-19)17(20)16-10-9-12-21-16;2-1-3/h9-10,12-13,17,20H,3-8,11,14H2,1-2H3;1H,(H,2,3)
InChIKeyPSAKGSXJFBCXNO-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.42
Rot. Bonds9

About formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol

formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol (PubChem CID 175229006) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol.

Molecular Properties

Compound Nameformic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol
PubChem CID175229006
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nameformic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol
SMILESCCCCCCCCN1C=C(C(O)c2ccco2)N(C)C1.O=CO
InChIInChI=1S/C17H28N2O2.CH2O2/c1-3-4-5-6-7-8-11-19-13-15(18(2)14-19)17(20)16-10-9-12-21-16;2-1-3/h9-10,12-13,17,20H,3-8,11,14H2,1-2H3;1H,(H,2,3)
InChIKeyPSAKGSXJFBCXNO-UHFFFAOYSA-N
XLogP3.42
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol?
The IUPAC name of formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol (CID 175229006) is formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol.
What is the SMILES notation for formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol?
The canonical SMILES for formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol is CCCCCCCCN1C=C(C(O)c2ccco2)N(C)C1.O=CO.
What is the InChIKey of formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol?
The InChIKey is PSAKGSXJFBCXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.CH2O2/c1-3-4-5-6-7-8-11-19-13-15(18(2)14-19)17(20)16-10-9-12-21-16;2-1-3/h9-10,12-13,17,20H,3-8,11,14H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol?
formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol has a molecular weight of 338.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;furan-2-yl-(3-methyl-1-octyl-2H-imidazol-4-yl)methanol is sourced from PubChem (CID 175229006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).