dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate

C16H20O4 — CID 122378801

IUPACdimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/C(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C16H20O4/c1-12(13-9-5-4-6-10-13)8-7-11-14(15(17)19-2)16(18)20-3/h4-10,12,14H,11H2,1-3H3/b8-7+
InChIKeyYCGDDFQEWSCOEB-BQYQJAHWSA-N
MW276.33 g/mol
LogP2.70
Rot. Bonds6

About dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate

dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate (PubChem CID 122378801) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
PubChem CID122378801
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/C(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C16H20O4/c1-12(13-9-5-4-6-10-13)8-7-11-14(15(17)19-2)16(18)20-3/h4-10,12,14H,11H2,1-3H3/b8-7+
InChIKeyYCGDDFQEWSCOEB-BQYQJAHWSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.70
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 5-phenylhex-3-enoate
CID 71407022
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
(Z)-4-phenylpent-2-en-1-ol
CID 10725679
5-chloropent-3-en-2-ylbenzene
CID 71345200
dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate
CID 15473740
dimethyl 2-[(E)-4-[2-(2-phenylethynyl)phenyl]but-2-enyl]propanedioate
CID 122224269
methyl 2-phenylhex-4-enoate
CID 141185877
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
(E,5S)-5-phenylhex-3-en-1-ol
CID 162402402
dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate
CID 142068589
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate (CID 122378801) is dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate is COC(=O)C(C/C=C/C(C)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate?
The InChIKey is YCGDDFQEWSCOEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(13-9-5-4-6-10-13)8-7-11-14(15(17)19-2)16(18)20-3/h4-10,12,14H,11H2,1-3H3/b8-7+.
What are the key properties of dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate?
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate is sourced from PubChem (CID 122378801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).