3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile

C17H23NO2 — CID 65409378

IUPAC3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESCC(C)CCOCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C17H23NO2/c1-14(2)7-9-19-10-8-17(12-18)11-15-5-3-4-6-16(15)20-13-17/h3-6,14H,7-11,13H2,1-2H3
InChIKeyZAGJJRUJASGQLK-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.58
Rot. Bonds6

About 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile

3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 65409378) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID65409378
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESCC(C)CCOCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C17H23NO2/c1-14(2)7-9-19-10-8-17(12-18)11-15-5-3-4-6-16(15)20-13-17/h3-6,14H,7-11,13H2,1-2H3
InChIKeyZAGJJRUJASGQLK-UHFFFAOYSA-N
XLogP3.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile (CID 65409378) is 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile is CC(C)CCOCCC1(C#N)COc2ccccc2C1.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is ZAGJJRUJASGQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14(2)7-9-19-10-8-17(12-18)11-15-5-3-4-6-16(15)20-13-17/h3-6,14H,7-11,13H2,1-2H3.
What are the key properties of 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 65409378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).