ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate

C19H27NO3 — CID 177415041

IUPACethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate
SMILESCCOC(=O)CC(C)/C=C(\C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-5-20(6-2)19(22)17(16-11-9-8-10-12-16)13-15(4)14-18(21)23-7-3/h8-13,15H,5-7,14H2,1-4H3/b17-13-
InChIKeyMGTMBOAASGIBFR-LGMDPLHJSA-N
MW317.43 g/mol
LogP3.53
Rot. Bonds8

About ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate

ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate (PubChem CID 177415041) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate
PubChem CID177415041
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate
SMILESCCOC(=O)CC(C)/C=C(\C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-5-20(6-2)19(22)17(16-11-9-8-10-12-16)13-15(4)14-18(21)23-7-3/h8-13,15H,5-7,14H2,1-4H3/b17-13-
InChIKeyMGTMBOAASGIBFR-LGMDPLHJSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enoate
CID 102331027
ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493317
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
CID 139808760
diethyl 2-[(Z)-1,2-diphenylethenyl]butanedioate
CID 101392631
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate?
The IUPAC name of ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate (CID 177415041) is ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate.
What is the SMILES notation for ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate?
The canonical SMILES for ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate is CCOC(=O)CC(C)/C=C(\C(=O)N(CC)CC)c1ccccc1.
What is the InChIKey of ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate?
The InChIKey is MGTMBOAASGIBFR-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-20(6-2)19(22)17(16-11-9-8-10-12-16)13-15(4)14-18(21)23-7-3/h8-13,15H,5-7,14H2,1-4H3/b17-13-.
What are the key properties of ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate?
ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate has a molecular weight of 317.43 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate is sourced from PubChem (CID 177415041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).