ethyl 3-(2,3-dimethylphenoxy)but-2-enoate

C14H18O3 — CID 66894790

IUPACethyl 3-(2,3-dimethylphenoxy)but-2-enoate
SMILESCCOC(=O)C=C(C)Oc1cccc(C)c1C
InChIInChI=1S/C14H18O3/c1-5-16-14(15)9-11(3)17-13-8-6-7-10(2)12(13)4/h6-9H,5H2,1-4H3
InChIKeySWKOZXJVWBMAQN-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.15
Rot. Bonds4

About ethyl 3-(2,3-dimethylphenoxy)but-2-enoate

ethyl 3-(2,3-dimethylphenoxy)but-2-enoate (PubChem CID 66894790) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 3-(2,3-dimethylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dimethylphenoxy)but-2-enoate
PubChem CID66894790
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 3-(2,3-dimethylphenoxy)but-2-enoate
SMILESCCOC(=O)C=C(C)Oc1cccc(C)c1C
InChIInChI=1S/C14H18O3/c1-5-16-14(15)9-11(3)17-13-8-6-7-10(2)12(13)4/h6-9H,5H2,1-4H3
InChIKeySWKOZXJVWBMAQN-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
CID 66895112
ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
CID 66894425
bis(2,3-dimethylphenyl) carbonate
CID 23435013
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
CID 66894663
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dimethylphenoxy)but-2-enoate?
The IUPAC name of ethyl 3-(2,3-dimethylphenoxy)but-2-enoate (CID 66894790) is ethyl 3-(2,3-dimethylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl 3-(2,3-dimethylphenoxy)but-2-enoate?
The canonical SMILES for ethyl 3-(2,3-dimethylphenoxy)but-2-enoate is CCOC(=O)C=C(C)Oc1cccc(C)c1C.
What is the InChIKey of ethyl 3-(2,3-dimethylphenoxy)but-2-enoate?
The InChIKey is SWKOZXJVWBMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-16-14(15)9-11(3)17-13-8-6-7-10(2)12(13)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(2,3-dimethylphenoxy)but-2-enoate?
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dimethylphenoxy)but-2-enoate is sourced from PubChem (CID 66894790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).