(4-cyanophenyl) 2-ethylhexanoate

C15H19NO2 — CID 11086042

IUPAC(4-cyanophenyl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C15H19NO2/c1-3-5-6-13(4-2)15(17)18-14-9-7-12(11-16)8-10-14/h7-10,13H,3-6H2,1-2H3
InChIKeyKTYSBWZCRDGJQJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.68
Rot. Bonds6

About (4-cyanophenyl) 2-ethylhexanoate

(4-cyanophenyl) 2-ethylhexanoate (PubChem CID 11086042) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (4-cyanophenyl) 2-ethylhexanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-ethylhexanoate
PubChem CID11086042
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(4-cyanophenyl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C15H19NO2/c1-3-5-6-13(4-2)15(17)18-14-9-7-12(11-16)8-10-14/h7-10,13H,3-6H2,1-2H3
InChIKeyKTYSBWZCRDGJQJ-UHFFFAOYSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-ethylhexanoate
CID 11106897
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
phenyl 2-ethyloctanoate
CID 54211656
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91705545
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
(4-cyanophenyl) propanoate
CID 643285
[4-(3-formylphenyl)phenyl] 2-ethylhexanoate
CID 135345558
(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
CID 67958835
(4-hexylphenyl) 4-amino-2-ethylbutanoate
CID 134404724
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-ethylhexanoate?
The IUPAC name of (4-cyanophenyl) 2-ethylhexanoate (CID 11086042) is (4-cyanophenyl) 2-ethylhexanoate.
What is the SMILES notation for (4-cyanophenyl) 2-ethylhexanoate?
The canonical SMILES for (4-cyanophenyl) 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) 2-ethylhexanoate?
The InChIKey is KTYSBWZCRDGJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-5-6-13(4-2)15(17)18-14-9-7-12(11-16)8-10-14/h7-10,13H,3-6H2,1-2H3.
What are the key properties of (4-cyanophenyl) 2-ethylhexanoate?
(4-cyanophenyl) 2-ethylhexanoate has a molecular weight of 245.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-ethylhexanoate is sourced from PubChem (CID 11086042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).