diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate

C20H28O4 — CID 15054081

IUPACdiethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(C)=C/CCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H28O4/c1-4-23-19(21)18(20(22)24-5-2)15-16(3)11-9-10-14-17-12-7-6-8-13-17/h6-8,11-13,18H,4-5,9-10,14-15H2,1-3H3/b16-11+
InChIKeyFIPAZLKHKYHUCZ-LFIBNONCSA-N
MW332.44 g/mol
LogP4.09
Rot. Bonds10

About diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate

diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate (PubChem CID 15054081) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate
PubChem CID15054081
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namediethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(C)=C/CCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H28O4/c1-4-23-19(21)18(20(22)24-5-2)15-16(3)11-9-10-14-17-12-7-6-8-13-17/h6-8,11-13,18H,4-5,9-10,14-15H2,1-3H3/b16-11+
InChIKeyFIPAZLKHKYHUCZ-LFIBNONCSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
butylbenzene;ethyl carbamate
CID 175305774
ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate
CID 11044926
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate (CID 15054081) is diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate is CCOC(=O)C(C/C(C)=C/CCCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate?
The InChIKey is FIPAZLKHKYHUCZ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-23-19(21)18(20(22)24-5-2)15-16(3)11-9-10-14-17-12-7-6-8-13-17/h6-8,11-13,18H,4-5,9-10,14-15H2,1-3H3/b16-11+.
What are the key properties of diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate?
diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate has a molecular weight of 332.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate is sourced from PubChem (CID 15054081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).