4-hept-6-ynoxy-3,5-dimethylbenzonitrile

C16H19NO — CID 19804371

IUPAC4-hept-6-ynoxy-3,5-dimethylbenzonitrile
SMILESC#CCCCCCOc1c(C)cc(C#N)cc1C
InChIInChI=1S/C16H19NO/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h1,10-11H,5-9H2,2-3H3
InChIKeyFEPKFDKBWCQDDN-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.75
Rot. Bonds6

About 4-hept-6-ynoxy-3,5-dimethylbenzonitrile

4-hept-6-ynoxy-3,5-dimethylbenzonitrile (PubChem CID 19804371) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-hept-6-ynoxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-hept-6-ynoxy-3,5-dimethylbenzonitrile
PubChem CID19804371
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name4-hept-6-ynoxy-3,5-dimethylbenzonitrile
SMILESC#CCCCCCOc1c(C)cc(C#N)cc1C
InChIInChI=1S/C16H19NO/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h1,10-11H,5-9H2,2-3H3
InChIKeyFEPKFDKBWCQDDN-UHFFFAOYSA-N
XLogP3.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hept-6-ynoxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-hept-6-ynoxy-3,5-dimethylbenzonitrile (CID 19804371) is 4-hept-6-ynoxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-hept-6-ynoxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-hept-6-ynoxy-3,5-dimethylbenzonitrile is C#CCCCCCOc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-hept-6-ynoxy-3,5-dimethylbenzonitrile?
The InChIKey is FEPKFDKBWCQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h1,10-11H,5-9H2,2-3H3.
What are the key properties of 4-hept-6-ynoxy-3,5-dimethylbenzonitrile?
4-hept-6-ynoxy-3,5-dimethylbenzonitrile has a molecular weight of 241.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-ynoxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 19804371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).