(3-ethenylphenyl)methyl butanoate

C13H16O2 — CID 89419306

IUPAC(3-ethenylphenyl)methyl butanoate
SMILESC=Cc1cccc(COC(=O)CCC)c1
InChIInChI=1S/C13H16O2/c1-3-6-13(14)15-10-12-8-5-7-11(4-2)9-12/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeySBIANNCVYYZHPT-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.17
Rot. Bonds5

About (3-ethenylphenyl)methyl butanoate

(3-ethenylphenyl)methyl butanoate (PubChem CID 89419306) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3-ethenylphenyl)methyl butanoate.

Molecular Properties

Compound Name(3-ethenylphenyl)methyl butanoate
PubChem CID89419306
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3-ethenylphenyl)methyl butanoate
SMILESC=Cc1cccc(COC(=O)CCC)c1
InChIInChI=1S/C13H16O2/c1-3-6-13(14)15-10-12-8-5-7-11(4-2)9-12/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeySBIANNCVYYZHPT-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-ethenylphenyl)methyl 2-isocyanoacetate
CID 164760854
(3-formylphenyl)methyl propanoate
CID 121217637
O-[(3-ethenylphenyl)methyl]hydroxylamine
CID 100921787
benzyl butanoate;propanoic acid
CID 175271849
benzyl butanoate isocyanate
CID 22617239
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(3-methoxyphenyl)methyl pentanoate
CID 78789338
1-ethenyl-3-(phenylmethoxymethyl)benzene
CID 10443616
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
benzyl 4-oxoheptanoate
CID 172815327
O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate
CID 176729408
(3-ethenylphenyl)methoxy-ethoxy-dipropylsilane
CID 140668188

Frequently Asked Questions

What is the IUPAC name of (3-ethenylphenyl)methyl butanoate?
The IUPAC name of (3-ethenylphenyl)methyl butanoate (CID 89419306) is (3-ethenylphenyl)methyl butanoate.
What is the SMILES notation for (3-ethenylphenyl)methyl butanoate?
The canonical SMILES for (3-ethenylphenyl)methyl butanoate is C=Cc1cccc(COC(=O)CCC)c1.
What is the InChIKey of (3-ethenylphenyl)methyl butanoate?
The InChIKey is SBIANNCVYYZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-6-13(14)15-10-12-8-5-7-11(4-2)9-12/h4-5,7-9H,2-3,6,10H2,1H3.
What are the key properties of (3-ethenylphenyl)methyl butanoate?
(3-ethenylphenyl)methyl butanoate has a molecular weight of 204.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylphenyl)methyl butanoate is sourced from PubChem (CID 89419306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).