[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium

C18H30NO2+ — CID 11025107

IUPAC[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium
SMILESC=CC(=C)CCC(C(=C)C)[N+](C)(C)C/C=C(\C)C(=O)OC
InChIInChI=1S/C18H30NO2/c1-9-15(4)10-11-17(14(2)3)19(6,7)13-12-16(5)18(20)21-8/h9,12,17H,1-2,4,10-11,13H2,3,5-8H3/q+1/b16-12+
InChIKeyCVNPVLVMXHVHMJ-FOWTUZBSSA-N
MW292.44 g/mol
LogP3.65
Rot. Bonds9

About [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium

[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium (PubChem CID 11025107) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium.

Molecular Properties

Compound Name[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium
PubChem CID11025107
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium
SMILESC=CC(=C)CCC(C(=C)C)[N+](C)(C)C/C=C(\C)C(=O)OC
InChIInChI=1S/C18H30NO2/c1-9-15(4)10-11-17(14(2)3)19(6,7)13-12-16(5)18(20)21-8/h9,12,17H,1-2,4,10-11,13H2,3,5-8H3/q+1/b16-12+
InChIKeyCVNPVLVMXHVHMJ-FOWTUZBSSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 69162939
CID 69162939
CID 139457851
CID 139457851
CID 139457864
CID 139457864
CID 168196883
CID 168196883
CID 170181479
CID 170181479
CID 174756902
CID 174756902
CID 10884266
CID 10884266
CID 10884267
CID 10884267
CID 10913314
CID 10913314
CID 10968287
CID 10968287
CID 11025106
CID 11025106
CID 11069493
CID 11069493

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium?
The IUPAC name of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium (CID 11025107) is [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium.
What is the SMILES notation for [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium?
The canonical SMILES for [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium is C=CC(=C)CCC(C(=C)C)[N+](C)(C)C/C=C(\C)C(=O)OC.
What is the InChIKey of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium?
The InChIKey is CVNPVLVMXHVHMJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H30NO2/c1-9-15(4)10-11-17(14(2)3)19(6,7)13-12-16(5)18(20)21-8/h9,12,17H,1-2,4,10-11,13H2,3,5-8H3/q+1/b16-12+.
What are the key properties of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium?
[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium has a molecular weight of 292.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium is sourced from PubChem (CID 11025107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).