ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate

C14H16O3 — CID 117059022

IUPACethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=Cc1cccc(OC)c1
InChIInChI=1S/C14H16O3/c1-4-17-14(15)11(2)8-9-12-6-5-7-13(10-12)16-3/h5-7,9-10H,4H2,1-3H3
InChIKeyRLYTYQMABMSAKL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.82
Rot. Bonds4

About ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate

ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate (PubChem CID 117059022) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
PubChem CID117059022
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=Cc1cccc(OC)c1
InChIInChI=1S/C14H16O3/c1-4-17-14(15)11(2)8-9-12-6-5-7-13(10-12)16-3/h5-7,9-10H,4H2,1-3H3
InChIKeyRLYTYQMABMSAKL-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 11253262
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
CID 11481404
ethyl 4-(2,3-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
CID 102073822
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
CID 175343436
1-[(Z)-2-ethoxy-3-fluoroprop-1-enyl]-3-methoxybenzene
CID 20530618
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
3-(3-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate (CID 117059022) is ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate is CCOC(=O)C(C)=C=Cc1cccc(OC)c1.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate?
The InChIKey is RLYTYQMABMSAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-17-14(15)11(2)8-9-12-6-5-7-13(10-12)16-3/h5-7,9-10H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate?
ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate has a molecular weight of 232.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate is sourced from PubChem (CID 117059022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).