(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate

C14H15NO2 — CID 174617791

IUPAC(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C14H15NO2/c1-10(14(2,3)4)13(16)17-12-7-5-11(9-15)6-8-12/h5-8H,1H2,2-4H3
InChIKeyFMQLEWCTWLWJTB-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.07
Rot. Bonds2

About (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate

(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 174617791) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
PubChem CID174617791
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C14H15NO2/c1-10(14(2,3)4)13(16)17-12-7-5-11(9-15)6-8-12/h5-8H,1H2,2-4H3
InChIKeyFMQLEWCTWLWJTB-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 134438565
(4-cyanophenyl) propanoate
CID 643285
(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate
CID 18767073
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
N-(4-cyanophenoxy)acetamide
CID 174609340
(4-cyanophenyl) 2-anilino-2-oxoacetate
CID 58981566
4-(4-cyanophenoxy)carbothioyloxybenzonitrile
CID 14022579
N-[4-[3-(4-cyanophenoxy)propoxy]phenyl]-N,2,2-trimethylpropanamide
CID 112827984
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate (CID 174617791) is (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)Oc1ccc(C#N)cc1)C(C)(C)C.
What is the InChIKey of (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is FMQLEWCTWLWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10(14(2,3)4)13(16)17-12-7-5-11(9-15)6-8-12/h5-8H,1H2,2-4H3.
What are the key properties of (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate?
(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 229.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 174617791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).