acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol

C22H30N2O2 — CID 176661516

IUPACacetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol
SMILESCC=O.CCCCCC.Cc1ccc2c(c1)ncn2-c1cccc(O)c1
InChIInChI=1S/C14H12N2O.C6H14.C2H4O/c1-10-5-6-14-13(7-10)15-9-16(14)11-3-2-4-12(17)8-11;1-3-5-6-4-2;1-2-3/h2-9,17H,1H3;3-6H2,1-2H3;2H,1H3
InChIKeyKXFORDBNPWEPNW-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.83
Rot. Bonds4

About acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol

acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol (PubChem CID 176661516) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol.

Molecular Properties

Compound Nameacetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol
PubChem CID176661516
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Nameacetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol
SMILESCC=O.CCCCCC.Cc1ccc2c(c1)ncn2-c1cccc(O)c1
InChIInChI=1S/C14H12N2O.C6H14.C2H4O/c1-10-5-6-14-13(7-10)15-9-16(14)11-3-2-4-12(17)8-11;1-3-5-6-4-2;1-2-3/h2-9,17H,1H3;3-6H2,1-2H3;2H,1H3
InChIKeyKXFORDBNPWEPNW-UHFFFAOYSA-N
XLogP5.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol?
The IUPAC name of acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol (CID 176661516) is acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol.
What is the SMILES notation for acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol?
The canonical SMILES for acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol is CC=O.CCCCCC.Cc1ccc2c(c1)ncn2-c1cccc(O)c1.
What is the InChIKey of acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol?
The InChIKey is KXFORDBNPWEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O.C6H14.C2H4O/c1-10-5-6-14-13(7-10)15-9-16(14)11-3-2-4-12(17)8-11;1-3-5-6-4-2;1-2-3/h2-9,17H,1H3;3-6H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol?
acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol has a molecular weight of 354.49 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol is sourced from PubChem (CID 176661516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).