ethyl 4-(2,5-dimethylphenyl)but-3-enoate

C14H18O2 — CID 170795675

IUPACethyl 4-(2,5-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C)ccc1C
InChIInChI=1S/C14H18O2/c1-4-16-14(15)7-5-6-13-10-11(2)8-9-12(13)3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyCVYVNBDTMUZEHR-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.27
Rot. Bonds4

About ethyl 4-(2,5-dimethylphenyl)but-3-enoate

ethyl 4-(2,5-dimethylphenyl)but-3-enoate (PubChem CID 170795675) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)but-3-enoate
PubChem CID170795675
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethyl 4-(2,5-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C)ccc1C
InChIInChI=1S/C14H18O2/c1-4-16-14(15)7-5-6-13-10-11(2)8-9-12(13)3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyCVYVNBDTMUZEHR-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)but-3-enoate (CID 170795675) is ethyl 4-(2,5-dimethylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)but-3-enoate?
The InChIKey is CVYVNBDTMUZEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-16-14(15)7-5-6-13-10-11(2)8-9-12(13)3/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of ethyl 4-(2,5-dimethylphenyl)but-3-enoate?
ethyl 4-(2,5-dimethylphenyl)but-3-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)but-3-enoate is sourced from PubChem (CID 170795675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).