ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate

C13H16O4 — CID 53401866

IUPACethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(OC)cccc1OC
InChIInChI=1S/C13H16O4/c1-4-17-13(14)9-8-10-11(15-2)6-5-7-12(10)16-3/h5-9H,4H2,1-3H3
InChIKeyQOORAWBVNOZALX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.28
Rot. Bonds5

About ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate

ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate (PubChem CID 53401866) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
PubChem CID53401866
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(OC)cccc1OC
InChIInChI=1S/C13H16O4/c1-4-17-13(14)9-8-10-11(15-2)6-5-7-12(10)16-3/h5-9H,4H2,1-3H3
InChIKeyQOORAWBVNOZALX-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
ethyl (E)-3-(3-methoxy-2-pyridinyl)prop-2-enoate
CID 15110923
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
ethyl (Z)-3-[2,6-dimethoxy-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 59859875
ethyl (E)-3-[2-methoxy-6-[(1R)-1-(oxetan-2-yloxy)ethyl]phenyl]prop-2-enoate
CID 149314492

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate (CID 53401866) is ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1c(OC)cccc1OC.
What is the InChIKey of ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QOORAWBVNOZALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-17-13(14)9-8-10-11(15-2)6-5-7-12(10)16-3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate?
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 53401866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).