dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate

C17H22O4 — CID 71732452

IUPACdimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)/C(=C/C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2,3)11-13(12-9-7-6-8-10-12)14(15(18)20-4)16(19)21-5/h6-11,14H,1-5H3/b13-11+
InChIKeyRFTGVOUPJJTRMQ-ACCUITESSA-N
MW290.36 g/mol
LogP3.08
Rot. Bonds4

About dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate

dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate (PubChem CID 71732452) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate
PubChem CID71732452
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namedimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)/C(=C/C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2,3)11-13(12-9-7-6-8-10-12)14(15(18)20-4)16(19)21-5/h6-11,14H,1-5H3/b13-11+
InChIKeyRFTGVOUPJJTRMQ-ACCUITESSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.08
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

[(Z)-4,4-dimethyl-1-oxo-1-phenylpent-2-en-2-yl] methyl carbonate
CID 139093323
(E)-3,3-dimethyl-1-phenylbut-1-en-1-amine
CID 67619754
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
(1-benzamido-2-methoxy-2-oxoethyl)-triphenylphosphanium bromide
CID 11432604
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
CID 102177491
methyl (E)-4,4-dichloro-3-phenylbut-2-enoate
CID 121219418
1,3-diphenyl-2-[(Z)-1-phenylprop-1-enyl]propane-1,3-dione
CID 102162472
dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate
CID 101430340
methyl (2S)-2-benzamidopropanoate
CID 6364617

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate (CID 71732452) is dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate is COC(=O)C(C(=O)OC)/C(=C/C(C)(C)C)c1ccccc1.
What is the InChIKey of dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate?
The InChIKey is RFTGVOUPJJTRMQ-ACCUITESSA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2,3)11-13(12-9-7-6-8-10-12)14(15(18)20-4)16(19)21-5/h6-11,14H,1-5H3/b13-11+.
What are the key properties of dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate?
dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate has a molecular weight of 290.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate is sourced from PubChem (CID 71732452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).