ethyl 4-(3-methylbut-3-enyl)benzoate

C14H18O2 — CID 24721809

IUPACethyl 4-(3-methylbut-3-enyl)benzoate
SMILESC=C(C)CCc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C14H18O2/c1-4-16-14(15)13-9-7-12(8-10-13)6-5-11(2)3/h7-10H,2,4-6H2,1,3H3
InChIKeyCJDYUKZSJVNUCI-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.37
Rot. Bonds5

About ethyl 4-(3-methylbut-3-enyl)benzoate

ethyl 4-(3-methylbut-3-enyl)benzoate (PubChem CID 24721809) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-3-enyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-3-enyl)benzoate
PubChem CID24721809
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethyl 4-(3-methylbut-3-enyl)benzoate
SMILESC=C(C)CCc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C14H18O2/c1-4-16-14(15)13-9-7-12(8-10-13)6-5-11(2)3/h7-10H,2,4-6H2,1,3H3
InChIKeyCJDYUKZSJVNUCI-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(2-acetyloxyethyl)benzoate
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2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbut-3-enyl)benzoate?
The IUPAC name of ethyl 4-(3-methylbut-3-enyl)benzoate (CID 24721809) is ethyl 4-(3-methylbut-3-enyl)benzoate.
What is the SMILES notation for ethyl 4-(3-methylbut-3-enyl)benzoate?
The canonical SMILES for ethyl 4-(3-methylbut-3-enyl)benzoate is C=C(C)CCc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(3-methylbut-3-enyl)benzoate?
The InChIKey is CJDYUKZSJVNUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-16-14(15)13-9-7-12(8-10-13)6-5-11(2)3/h7-10H,2,4-6H2,1,3H3.
What are the key properties of ethyl 4-(3-methylbut-3-enyl)benzoate?
ethyl 4-(3-methylbut-3-enyl)benzoate has a molecular weight of 218.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbut-3-enyl)benzoate is sourced from PubChem (CID 24721809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).