methyl 4-(3-cyanopentan-3-yl)benzoate

C14H17NO2 — CID 67150320

IUPACmethyl 4-(3-cyanopentan-3-yl)benzoate
SMILESCCC(C#N)(CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H17NO2/c1-4-14(5-2,10-15)12-8-6-11(7-9-12)13(16)17-3/h6-9H,4-5H2,1-3H3
InChIKeyBZSTVRBOORHBMG-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.05
Rot. Bonds4

About methyl 4-(3-cyanopentan-3-yl)benzoate

methyl 4-(3-cyanopentan-3-yl)benzoate (PubChem CID 67150320) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 4-(3-cyanopentan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyanopentan-3-yl)benzoate
PubChem CID67150320
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl 4-(3-cyanopentan-3-yl)benzoate
SMILESCCC(C#N)(CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H17NO2/c1-4-14(5-2,10-15)12-8-6-11(7-9-12)13(16)17-3/h6-9H,4-5H2,1-3H3
InChIKeyBZSTVRBOORHBMG-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1,1-difluoropropyl)benzoate
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methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
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methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
methyl 4-(ethenylamino)benzoate
CID 174407712
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanopentan-3-yl)benzoate?
The IUPAC name of methyl 4-(3-cyanopentan-3-yl)benzoate (CID 67150320) is methyl 4-(3-cyanopentan-3-yl)benzoate.
What is the SMILES notation for methyl 4-(3-cyanopentan-3-yl)benzoate?
The canonical SMILES for methyl 4-(3-cyanopentan-3-yl)benzoate is CCC(C#N)(CC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(3-cyanopentan-3-yl)benzoate?
The InChIKey is BZSTVRBOORHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-14(5-2,10-15)12-8-6-11(7-9-12)13(16)17-3/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 4-(3-cyanopentan-3-yl)benzoate?
methyl 4-(3-cyanopentan-3-yl)benzoate has a molecular weight of 231.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanopentan-3-yl)benzoate is sourced from PubChem (CID 67150320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).