ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate

C14H21NO3 — CID 2254858

IUPACethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate
SMILESC=C(C)/C(=C\C=C(\C(C)=O)C(=O)OCC)N(C)C
InChIInChI=1S/C14H21NO3/c1-7-18-14(17)12(11(4)16)8-9-13(10(2)3)15(5)6/h8-9H,2,7H2,1,3-6H3/b12-8-,13-9+
InChIKeyIGNOBICKNVXBJC-QRBCZBMESA-N
MW251.33 g/mol
LogP2.09
Rot. Bonds6

About ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate

ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate (PubChem CID 2254858) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate
PubChem CID2254858
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate
SMILESC=C(C)/C(=C\C=C(\C(C)=O)C(=O)OCC)N(C)C
InChIInChI=1S/C14H21NO3/c1-7-18-14(17)12(11(4)16)8-9-13(10(2)3)15(5)6/h8-9H,2,7H2,1,3-6H3/b12-8-,13-9+
InChIKeyIGNOBICKNVXBJC-QRBCZBMESA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate (CID 2254858) is ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate is C=C(C)/C(=C\C=C(\C(C)=O)C(=O)OCC)N(C)C.
What is the InChIKey of ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate?
The InChIKey is IGNOBICKNVXBJC-QRBCZBMESA-N. The full InChI is InChI=1S/C14H21NO3/c1-7-18-14(17)12(11(4)16)8-9-13(10(2)3)15(5)6/h8-9H,2,7H2,1,3-6H3/b12-8-,13-9+.
What are the key properties of ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate?
ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate has a molecular weight of 251.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 2254858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).