ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate

C22H29NO2 — CID 18333860

IUPACethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate
SMILESC=C(CN(C)C/C=C/C#CC(C)(C)C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H29NO2/c1-7-25-21(24)20-13-11-19(12-14-20)18(2)17-23(6)16-10-8-9-15-22(3,4)5/h8,10-14H,2,7,16-17H2,1,3-6H3/b10-8+
InChIKeyGIQWRVGUCJNRLY-CSKARUKUSA-N
MW339.48 g/mol
LogP4.41
Rot. Bonds7

About ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate

ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate (PubChem CID 18333860) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate
PubChem CID18333860
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Nameethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate
SMILESC=C(CN(C)C/C=C/C#CC(C)(C)C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H29NO2/c1-7-25-21(24)20-13-11-19(12-14-20)18(2)17-23(6)16-10-8-9-15-22(3,4)5/h8,10-14H,2,7,16-17H2,1,3-6H3/b10-8+
InChIKeyGIQWRVGUCJNRLY-CSKARUKUSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate with MolForge

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Related Compounds

N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
CID 73430345
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine
CID 161365170
(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
CID 18333851
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
CID 15552365
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone
CID 173181229
ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
CID 114189747
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889
ethyl 4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzoate
CID 135008103
ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate
CID 11150026
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate (CID 18333860) is ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate is C=C(CN(C)C/C=C/C#CC(C)(C)C)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate?
The InChIKey is GIQWRVGUCJNRLY-CSKARUKUSA-N. The full InChI is InChI=1S/C22H29NO2/c1-7-25-21(24)20-13-11-19(12-14-20)18(2)17-23(6)16-10-8-9-15-22(3,4)5/h8,10-14H,2,7,16-17H2,1,3-6H3/b10-8+.
What are the key properties of ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate?
ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate has a molecular weight of 339.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate is sourced from PubChem (CID 18333860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).