ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate

C14H18O3 — CID 170796050

IUPACethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C)c(CO)c1
InChIInChI=1S/C14H18O3/c1-3-17-14(16)6-4-5-12-8-7-11(2)13(9-12)10-15/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyRZVKKIOAGXVHMN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate

ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate (PubChem CID 170796050) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
PubChem CID170796050
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C)c(CO)c1
InChIInChI=1S/C14H18O3/c1-3-17-14(16)6-4-5-12-8-7-11(2)13(9-12)10-15/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyRZVKKIOAGXVHMN-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
CID 170796404
[5-(3-chloroprop-1-enyl)-2-methylphenyl]methanol
CID 169477252
[5-(3-bromoprop-1-enyl)-2-methylphenyl]methanol
CID 169475402
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
CID 170796517
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate?
The IUPAC name of ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate (CID 170796050) is ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate is CCOC(=O)CC=Cc1ccc(C)c(CO)c1.
What is the InChIKey of ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate?
The InChIKey is RZVKKIOAGXVHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-14(16)6-4-5-12-8-7-11(2)13(9-12)10-15/h4-5,7-9,15H,3,6,10H2,1-2H3.
What are the key properties of ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate?
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate is sourced from PubChem (CID 170796050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).