diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate

C19H26O4 — CID 15921970

IUPACdiethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
SMILESC=CCC(C(C(=O)OCC)C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C19H26O4/c1-5-11-16(14(4)15-12-9-8-10-13-15)17(18(20)22-6-2)19(21)23-7-3/h5,8-10,12-14,16-17H,1,6-7,11H2,2-4H3
InChIKeyHZFSUVIIBNWDEV-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.72
Rot. Bonds9

About diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate

diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate (PubChem CID 15921970) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
PubChem CID15921970
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namediethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
SMILESC=CCC(C(C(=O)OCC)C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C19H26O4/c1-5-11-16(14(4)15-12-9-8-10-13-15)17(18(20)22-6-2)19(21)23-7-3/h5,8-10,12-14,16-17H,1,6-7,11H2,2-4H3
InChIKeyHZFSUVIIBNWDEV-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316
diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate
CID 44820576
ethyl (2S)-2-phenylpropanoate
CID 7204861
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate?
The IUPAC name of diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate (CID 15921970) is diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate is C=CCC(C(C(=O)OCC)C(=O)OCC)C(C)c1ccccc1.
What is the InChIKey of diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate?
The InChIKey is HZFSUVIIBNWDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-11-16(14(4)15-12-9-8-10-13-15)17(18(20)22-6-2)19(21)23-7-3/h5,8-10,12-14,16-17H,1,6-7,11H2,2-4H3.
What are the key properties of diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate?
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate has a molecular weight of 318.41 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate is sourced from PubChem (CID 15921970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).