ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate

C15H20O3 — CID 170796451

IUPACethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C)cc(OC)cc1C
InChIInChI=1S/C15H20O3/c1-5-18-15(16)8-6-7-14-11(2)9-13(17-4)10-12(14)3/h6-7,9-10H,5,8H2,1-4H3
InChIKeyMSWKHYVCWWRAAK-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.28
Rot. Bonds5

About ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate

ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate (PubChem CID 170796451) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
PubChem CID170796451
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C)cc(OC)cc1C
InChIInChI=1S/C15H20O3/c1-5-18-15(16)8-6-7-14-11(2)9-13(17-4)10-12(14)3/h6-7,9-10H,5,8H2,1-4H3
InChIKeyMSWKHYVCWWRAAK-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
CID 170796171
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507
ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
tert-butyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169467818
ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate
CID 76739289
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
CID 170796404
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-propylprop-2-enamide
CID 84557751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate (CID 170796451) is ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate is CCOC(=O)CC=Cc1c(C)cc(OC)cc1C.
What is the InChIKey of ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate?
The InChIKey is MSWKHYVCWWRAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-18-15(16)8-6-7-14-11(2)9-13(17-4)10-12(14)3/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate?
ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate has a molecular weight of 248.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate is sourced from PubChem (CID 170796451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).