3-methylbutyl 4-(cyanomethyl)benzoate

C14H17NO2 — CID 82179684

IUPAC3-methylbutyl 4-(cyanomethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H17NO2/c1-11(2)8-10-17-14(16)13-5-3-12(4-6-13)7-9-15/h3-6,11H,7-8,10H2,1-2H3
InChIKeyFGFGKNITHDTPNX-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.96
Rot. Bonds5

About 3-methylbutyl 4-(cyanomethyl)benzoate

3-methylbutyl 4-(cyanomethyl)benzoate (PubChem CID 82179684) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methylbutyl 4-(cyanomethyl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-(cyanomethyl)benzoate
PubChem CID82179684
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-methylbutyl 4-(cyanomethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H17NO2/c1-11(2)8-10-17-14(16)13-5-3-12(4-6-13)7-9-15/h3-6,11H,7-8,10H2,1-2H3
InChIKeyFGFGKNITHDTPNX-UHFFFAOYSA-N
XLogP2.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-(cyanomethyl)benzoate?
The IUPAC name of 3-methylbutyl 4-(cyanomethyl)benzoate (CID 82179684) is 3-methylbutyl 4-(cyanomethyl)benzoate.
What is the SMILES notation for 3-methylbutyl 4-(cyanomethyl)benzoate?
The canonical SMILES for 3-methylbutyl 4-(cyanomethyl)benzoate is CC(C)CCOC(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 3-methylbutyl 4-(cyanomethyl)benzoate?
The InChIKey is FGFGKNITHDTPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11(2)8-10-17-14(16)13-5-3-12(4-6-13)7-9-15/h3-6,11H,7-8,10H2,1-2H3.
What are the key properties of 3-methylbutyl 4-(cyanomethyl)benzoate?
3-methylbutyl 4-(cyanomethyl)benzoate has a molecular weight of 231.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-(cyanomethyl)benzoate is sourced from PubChem (CID 82179684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).