dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate

C17H20O4 — CID 134887282

IUPACdimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/c1ccccc1)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O4/c1-5-14(12-11-13-9-7-6-8-10-13)17(2,15(18)20-3)16(19)21-4/h5-12,14H,1H2,2-4H3/b12-11+
InChIKeyZZPZZHUFRNCVOZ-VAWYXSNFSA-N
MW288.34 g/mol
LogP2.85
Rot. Bonds6

About dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate

dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate (PubChem CID 134887282) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate
PubChem CID134887282
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/c1ccccc1)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O4/c1-5-14(12-11-13-9-7-6-8-10-13)17(2,15(18)20-3)16(19)21-4/h5-12,14H,1H2,2-4H3/b12-11+
InChIKeyZZPZZHUFRNCVOZ-VAWYXSNFSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate (CID 134887282) is dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate is C=CC(/C=C/c1ccccc1)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate?
The InChIKey is ZZPZZHUFRNCVOZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-14(12-11-13-9-7-6-8-10-13)17(2,15(18)20-3)16(19)21-4/h5-12,14H,1H2,2-4H3/b12-11+.
What are the key properties of dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate?
dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate has a molecular weight of 288.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 134887282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).