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

C14H18O3 — CID 170796048

IUPACethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H18O3/c1-4-17-13(15)7-5-6-12-8-10(2)14(16)11(3)9-12/h5-6,8-9,16H,4,7H2,1-3H3
InChIKeyGVVRXCWDSDFWEC-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.98
Rot. Bonds4

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

ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate (PubChem CID 170796048) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
PubChem CID170796048
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H18O3/c1-4-17-13(15)7-5-6-12-8-10(2)14(16)11(3)9-12/h5-6,8-9,16H,4,7H2,1-3H3
InChIKeyGVVRXCWDSDFWEC-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate (CID 170796048) is ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(C)c(O)c(C)c1.
What is the InChIKey of ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate?
The InChIKey is GVVRXCWDSDFWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-13(15)7-5-6-12-8-10(2)14(16)11(3)9-12/h5-6,8-9,16H,4,7H2,1-3H3.
What are the key properties of ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate?
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate is sourced from PubChem (CID 170796048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).