4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid

C15H23NO2 — CID 57030543

IUPAC4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid
SMILESCCN(CC=CC#CC(C)(C)C)CC=CC(=O)O
InChIInChI=1S/C15H23NO2/c1-5-16(13-9-10-14(17)18)12-8-6-7-11-15(2,3)4/h6,8-10H,5,12-13H2,1-4H3,(H,17,18)
InChIKeyBFDHGWXMVUPOEG-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.55
Rot. Bonds6

About 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid

4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid (PubChem CID 57030543) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid
PubChem CID57030543
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid
SMILESCCN(CC=CC#CC(C)(C)C)CC=CC(=O)O
InChIInChI=1S/C15H23NO2/c1-5-16(13-9-10-14(17)18)12-8-6-7-11-15(2,3)4/h6,8-10H,5,12-13H2,1-4H3,(H,17,18)
InChIKeyBFDHGWXMVUPOEG-UHFFFAOYSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]acetohydrazide
CID 57305398
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]acetohydrazide
CID 19744510
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
CID 79386710
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
CID 63956628
but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 78118624
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
CID 139847530
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
CID 15552365
ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
CID 80549141
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid (CID 57030543) is 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid is CCN(CC=CC#CC(C)(C)C)CC=CC(=O)O.
What is the InChIKey of 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid?
The InChIKey is BFDHGWXMVUPOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-16(13-9-10-14(17)18)12-8-6-7-11-15(2,3)4/h6,8-10H,5,12-13H2,1-4H3,(H,17,18).
What are the key properties of 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid?
4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid is sourced from PubChem (CID 57030543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).