dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate

C16H20O4 — CID 142068589

IUPACdimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate
SMILESCC/C(=C\CC(C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-12(13-8-6-5-7-9-13)10-11-14(15(17)19-2)16(18)20-3/h5-10,14H,4,11H2,1-3H3/b12-10+
InChIKeyQJVRIPPTVYMPAY-ZRDIBKRKSA-N
MW276.33 g/mol
LogP2.83
Rot. Bonds6

About dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate

dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate (PubChem CID 142068589) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate
PubChem CID142068589
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate
SMILESCC/C(=C\CC(C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-12(13-8-6-5-7-9-13)10-11-14(15(17)19-2)16(18)20-3/h5-10,14H,4,11H2,1-3H3/b12-10+
InChIKeyQJVRIPPTVYMPAY-ZRDIBKRKSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
(Z)-3-phenylpent-2-en-1-amine
CID 63968007
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
ethyl (Z)-2,6-dichloro-4-phenylhex-4-enoate
CID 56956936
methyl 2-benzyl-3-oxohexanoate
CID 10847297
(Z)-2-phenylbut-1-en-1-amine
CID 142213019
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
CID 53306824
methyl (E)-3-phenylpent-3-enoate
CID 10012736
(E)-N-methoxy-N-methyl-3-phenylpent-2-enamide
CID 135086786

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate (CID 142068589) is dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate is CC/C(=C\CC(C(=O)OC)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate?
The InChIKey is QJVRIPPTVYMPAY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-12(13-8-6-5-7-9-13)10-11-14(15(17)19-2)16(18)20-3/h5-10,14H,4,11H2,1-3H3/b12-10+.
What are the key properties of dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate?
dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate is sourced from PubChem (CID 142068589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).