dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate

C16H20O5 — CID 11808469

IUPACdimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
SMILESC=C[C@@H](c1ccc(OC)cc1)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O5/c1-6-13(11-7-9-12(19-3)10-8-11)16(2,14(17)20-4)15(18)21-5/h6-10,13H,1H2,2-5H3/t13-/m0/s1
InChIKeyZFPZIOWJWALDFB-ZDUSSCGKSA-N
MW292.33 g/mol
LogP2.32
Rot. Bonds6

About dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate

dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate (PubChem CID 11808469) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
PubChem CID11808469
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
SMILESC=C[C@@H](c1ccc(OC)cc1)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O5/c1-6-13(11-7-9-12(19-3)10-8-11)16(2,14(17)20-4)15(18)21-5/h6-10,13H,1H2,2-5H3/t13-/m0/s1
InChIKeyZFPZIOWJWALDFB-ZDUSSCGKSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate
CID 176895460
methyl 1-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclobutane-1-carboxylate
CID 134968785
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
1-[(E)-3,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108911328
(3R)-3-ethyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 142815770
methyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 11066876
methyl 2-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoate
CID 60786327
methyl 2-[2-(4-methoxyphenyl)propanoylamino]-2,3-dimethylbutanoate
CID 18413307
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
CID 134863377
benzyl N-[(3R)-3-(6-methoxynaphthalen-2-yl)-2-methylpent-4-en-2-yl]carbamate
CID 177449083
1-methoxy-4-(1-methoxyprop-2-enyl)benzene
CID 14594939

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate (CID 11808469) is dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate is C=C[C@@H](c1ccc(OC)cc1)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate?
The InChIKey is ZFPZIOWJWALDFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20O5/c1-6-13(11-7-9-12(19-3)10-8-11)16(2,14(17)20-4)15(18)21-5/h6-10,13H,1H2,2-5H3/t13-/m0/s1.
What are the key properties of dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate?
dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate has a molecular weight of 292.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 11808469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).