3-heptoxy-3-phenylpropanenitrile

C16H23NO — CID 115002608

IUPAC3-heptoxy-3-phenylpropanenitrile
SMILESCCCCCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C16H23NO/c1-2-3-4-5-9-14-18-16(12-13-17)15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12,14H2,1H3
InChIKeyDBTQRLXRKZYENF-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.63
Rot. Bonds9

About 3-heptoxy-3-phenylpropanenitrile

3-heptoxy-3-phenylpropanenitrile (PubChem CID 115002608) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-heptoxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-heptoxy-3-phenylpropanenitrile
PubChem CID115002608
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-heptoxy-3-phenylpropanenitrile
SMILESCCCCCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C16H23NO/c1-2-3-4-5-9-14-18-16(12-13-17)15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12,14H2,1H3
InChIKeyDBTQRLXRKZYENF-UHFFFAOYSA-N
XLogP4.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-3-phenylpropanenitrile
CID 115002769
3-pentoxy-3-phenylpropanenitrile
CID 67356986
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
1-dodecoxyhexylbenzene
CID 174774790
1-pentoxypropylbenzene
CID 57033372
3-(3-methylbutoxy)-3-phenylpropanenitrile
CID 115001730
1-pentoxybutylbenzene
CID 173061669
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
1-pentoxyethylbenzene;hydrate
CID 174634303
nonoxy(phenyl)methanol
CID 70405769

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-3-phenylpropanenitrile?
The IUPAC name of 3-heptoxy-3-phenylpropanenitrile (CID 115002608) is 3-heptoxy-3-phenylpropanenitrile.
What is the SMILES notation for 3-heptoxy-3-phenylpropanenitrile?
The canonical SMILES for 3-heptoxy-3-phenylpropanenitrile is CCCCCCCOC(CC#N)c1ccccc1.
What is the InChIKey of 3-heptoxy-3-phenylpropanenitrile?
The InChIKey is DBTQRLXRKZYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-3-4-5-9-14-18-16(12-13-17)15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12,14H2,1H3.
What are the key properties of 3-heptoxy-3-phenylpropanenitrile?
3-heptoxy-3-phenylpropanenitrile has a molecular weight of 245.37 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-3-phenylpropanenitrile is sourced from PubChem (CID 115002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).