5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde

C15H23NO2 — CID 142914993

IUPAC5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCCC(C)(COC1=CCC=C(C=O)C=C1)N(C)C
InChIInChI=1S/C15H23NO2/c1-5-15(2,16(3)4)12-18-14-8-6-7-13(11-17)9-10-14/h7-11H,5-6,12H2,1-4H3
InChIKeyJZMHRIWLRVTDMV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.70
Rot. Bonds6

About 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde

5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 142914993) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID142914993
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCCC(C)(COC1=CCC=C(C=O)C=C1)N(C)C
InChIInChI=1S/C15H23NO2/c1-5-15(2,16(3)4)12-18-14-8-6-7-13(11-17)9-10-14/h7-11H,5-6,12H2,1-4H3
InChIKeyJZMHRIWLRVTDMV-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde (CID 142914993) is 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde is CCC(C)(COC1=CCC=C(C=O)C=C1)N(C)C.
What is the InChIKey of 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is JZMHRIWLRVTDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-15(2,16(3)4)12-18-14-8-6-7-13(11-17)9-10-14/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 249.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)-2-methylbutoxy]cyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 142914993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).