3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal

C14H23NO — CID 57002090

IUPAC3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal
SMILESC=CCN(C)CC(C)=CCCC(C)=CC=O
InChIInChI=1S/C14H23NO/c1-5-10-15(4)12-14(3)8-6-7-13(2)9-11-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3
InChIKeyLBPKQXPZDIMPJB-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.98
Rot. Bonds8

About 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal

3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal (PubChem CID 57002090) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal.

Molecular Properties

Compound Name3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal
PubChem CID57002090
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal
SMILESC=CCN(C)CC(C)=CCCC(C)=CC=O
InChIInChI=1S/C14H23NO/c1-5-10-15(4)12-14(3)8-6-7-13(2)9-11-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3
InChIKeyLBPKQXPZDIMPJB-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal?
The IUPAC name of 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal (CID 57002090) is 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal.
What is the SMILES notation for 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal?
The canonical SMILES for 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal is C=CCN(C)CC(C)=CCCC(C)=CC=O.
What is the InChIKey of 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal?
The InChIKey is LBPKQXPZDIMPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-5-10-15(4)12-14(3)8-6-7-13(2)9-11-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3.
What are the key properties of 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal?
3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal has a molecular weight of 221.34 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dienal is sourced from PubChem (CID 57002090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).