diethyl (2E)-2-(3-phenylpropylidene)butanedioate

C17H22O4 — CID 11011721

IUPACdiethyl (2E)-2-(3-phenylpropylidene)butanedioate
SMILESCCOC(=O)C/C(=C\CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-3-20-16(18)13-15(17(19)21-4-2)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3/b15-12+
InChIKeyRNCQMBPSNPXGNK-NTCAYCPXSA-N
MW290.36 g/mol
LogP3.06
Rot. Bonds8

About diethyl (2E)-2-(3-phenylpropylidene)butanedioate

diethyl (2E)-2-(3-phenylpropylidene)butanedioate (PubChem CID 11011721) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is diethyl (2E)-2-(3-phenylpropylidene)butanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-(3-phenylpropylidene)butanedioate
PubChem CID11011721
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namediethyl (2E)-2-(3-phenylpropylidene)butanedioate
SMILESCCOC(=O)C/C(=C\CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-3-20-16(18)13-15(17(19)21-4-2)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3/b15-12+
InChIKeyRNCQMBPSNPXGNK-NTCAYCPXSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
CID 143963074
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
CID 88730717
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
ethyl (Z)-3-chloro-5-phenylpent-3-enoate
CID 101341488
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-(3-phenylpropylidene)butanedioate?
The IUPAC name of diethyl (2E)-2-(3-phenylpropylidene)butanedioate (CID 11011721) is diethyl (2E)-2-(3-phenylpropylidene)butanedioate.
What is the SMILES notation for diethyl (2E)-2-(3-phenylpropylidene)butanedioate?
The canonical SMILES for diethyl (2E)-2-(3-phenylpropylidene)butanedioate is CCOC(=O)C/C(=C\CCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-(3-phenylpropylidene)butanedioate?
The InChIKey is RNCQMBPSNPXGNK-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-20-16(18)13-15(17(19)21-4-2)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3/b15-12+.
What are the key properties of diethyl (2E)-2-(3-phenylpropylidene)butanedioate?
diethyl (2E)-2-(3-phenylpropylidene)butanedioate has a molecular weight of 290.36 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-(3-phenylpropylidene)butanedioate is sourced from PubChem (CID 11011721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).