(6-cyanonaphthalen-2-yl) decanoate

C21H25NO2 — CID 597944

IUPAC(6-cyanonaphthalen-2-yl) decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2cc(C#N)ccc2c1
InChIInChI=1S/C21H25NO2/c1-2-3-4-5-6-7-8-9-21(23)24-20-13-12-18-14-17(16-22)10-11-19(18)15-20/h10-15H,2-9H2,1H3
InChIKeyPNZLWCHMRFZOPX-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.76
Rot. Bonds9

About (6-cyanonaphthalen-2-yl) decanoate

(6-cyanonaphthalen-2-yl) decanoate (PubChem CID 597944) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (6-cyanonaphthalen-2-yl) decanoate.

Molecular Properties

Compound Name(6-cyanonaphthalen-2-yl) decanoate
PubChem CID597944
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(6-cyanonaphthalen-2-yl) decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2cc(C#N)ccc2c1
InChIInChI=1S/C21H25NO2/c1-2-3-4-5-6-7-8-9-21(23)24-20-13-12-18-14-17(16-22)10-11-19(18)15-20/h10-15H,2-9H2,1H3
InChIKeyPNZLWCHMRFZOPX-UHFFFAOYSA-N
XLogP5.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,4-dimethylphenyl) octanoate
CID 91711444
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-cyanophenyl) 6-chlorohexanoate
CID 532385

Frequently Asked Questions

What is the IUPAC name of (6-cyanonaphthalen-2-yl) decanoate?
The IUPAC name of (6-cyanonaphthalen-2-yl) decanoate (CID 597944) is (6-cyanonaphthalen-2-yl) decanoate.
What is the SMILES notation for (6-cyanonaphthalen-2-yl) decanoate?
The canonical SMILES for (6-cyanonaphthalen-2-yl) decanoate is CCCCCCCCCC(=O)Oc1ccc2cc(C#N)ccc2c1.
What is the InChIKey of (6-cyanonaphthalen-2-yl) decanoate?
The InChIKey is PNZLWCHMRFZOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-2-3-4-5-6-7-8-9-21(23)24-20-13-12-18-14-17(16-22)10-11-19(18)15-20/h10-15H,2-9H2,1H3.
What are the key properties of (6-cyanonaphthalen-2-yl) decanoate?
(6-cyanonaphthalen-2-yl) decanoate has a molecular weight of 323.44 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanonaphthalen-2-yl) decanoate is sourced from PubChem (CID 597944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).