3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine

C12H17N — CID 90849503

IUPAC3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine
SMILES[H]/N=C/CC(CC=CC)=C(C)C=C=C
InChIInChI=1S/C12H17N/c1-4-6-8-12(9-10-13)11(3)7-5-2/h4,6-7,10,13H,2,8-9H2,1,3H3/b6-4?,12-11?,13-10+
InChIKeyRWDFKWRKQIAYSD-NMXGEFKZSA-N
MW175.27 g/mol
LogP3.65
Rot. Bonds5

About 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine

3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine (PubChem CID 90849503) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine.

Molecular Properties

Compound Name3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine
PubChem CID90849503
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine
SMILES[H]/N=C/CC(CC=CC)=C(C)C=C=C
InChIInChI=1S/C12H17N/c1-4-6-8-12(9-10-13)11(3)7-5-2/h4,6-7,10,13H,2,8-9H2,1,3H3/b6-4?,12-11?,13-10+
InChIKeyRWDFKWRKQIAYSD-NMXGEFKZSA-N
XLogP3.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine
CID 91482859
(2E,3Z,6E,8Z)-2-ethylidene-6-fluoro-5-methylidenedeca-3,6,8-trien-1-imine
CID 156073483
(4-Fluoro-5-methylcyclohexa-2,4-dien-1-yl)methanimine
CID 163700177
(2Z,4Z,6E)-8-fluoro-2-[2-(fluoromethyl)prop-2-enylidene]-7-methyl-3-methylideneocta-4,6-dien-1-imine
CID 166651452
(2Z,3Z,5Z)-3-(fluoromethyl)-5,6-dimethyl-2-propylideneocta-3,5,7-trien-1-imine
CID 166669652
(Z,2Z)-2-(1-fluoroethylidene)-5-methylideneoct-3-en-1-imine
CID 166907396
4-Methylnona-2,4,6,8-tetraen-1-imine
CID 91326389
4-Methylpenta-2,4-dienylideneazanium
CID 91576873
(3E,5E)-3-ethenyl-5-fluoro-2-methylidenehepta-3,5-dien-1-imine
CID 145324654
(6Z)-2-ethyl-5-(trifluoromethyl)octa-4,6-dien-1-imine
CID 145644627
(2E,4E,6Z)-4-fluoro-3-methyldeca-2,4,6-trien-1-imine
CID 169165910
(2E,4E,6Z)-4-fluoro-3-methylundeca-2,4,6-trien-1-imine
CID 176928626

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine?
The IUPAC name of 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine (CID 90849503) is 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine.
What is the SMILES notation for 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine?
The canonical SMILES for 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine is [H]/N=C/CC(CC=CC)=C(C)C=C=C.
What is the InChIKey of 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine?
The InChIKey is RWDFKWRKQIAYSD-NMXGEFKZSA-N. The full InChI is InChI=1S/C12H17N/c1-4-6-8-12(9-10-13)11(3)7-5-2/h4,6-7,10,13H,2,8-9H2,1,3H3/b6-4?,12-11?,13-10+.
What are the key properties of 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine?
3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine has a molecular weight of 175.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-methylhepta-3,5,6-trien-1-imine is sourced from PubChem (CID 90849503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).