ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate

C13H23NO2 — CID 88874996

IUPACethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate
SMILESC=C/C(CN(C)C)=C(\C)CCC(=O)OCC
InChIInChI=1S/C13H23NO2/c1-6-12(10-14(4)5)11(3)8-9-13(15)16-7-2/h6H,1,7-10H2,2-5H3/b12-11-
InChIKeySMXNDQPHJYHGAB-QXMHVHEDSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds7

About ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate

ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate (PubChem CID 88874996) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate
PubChem CID88874996
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate
SMILESC=C/C(CN(C)C)=C(\C)CCC(=O)OCC
InChIInChI=1S/C13H23NO2/c1-6-12(10-14(4)5)11(3)8-9-13(15)16-7-2/h6H,1,7-10H2,2-5H3/b12-11-
InChIKeySMXNDQPHJYHGAB-QXMHVHEDSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate?
The IUPAC name of ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate (CID 88874996) is ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate.
What is the SMILES notation for ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate?
The canonical SMILES for ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate is C=C/C(CN(C)C)=C(\C)CCC(=O)OCC.
What is the InChIKey of ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate?
The InChIKey is SMXNDQPHJYHGAB-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-12(10-14(4)5)11(3)8-9-13(15)16-7-2/h6H,1,7-10H2,2-5H3/b12-11-.
What are the key properties of ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate?
ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate has a molecular weight of 225.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate is sourced from PubChem (CID 88874996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).