2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile

C19H27NO2 — CID 156753987

IUPAC2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(C)C(C)(C)COC1Cc2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C19H27NO2/c1-13(2)18(3,4)12-21-17-10-15-9-14(11-20)7-8-16(15)22-19(17,5)6/h7-9,13,17H,10,12H2,1-6H3
InChIKeyBZDVBVXMTBJSBA-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.34
Rot. Bonds4

About 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile

2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 156753987) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile
PubChem CID156753987
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(C)C(C)(C)COC1Cc2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C19H27NO2/c1-13(2)18(3,4)12-21-17-10-15-9-14(11-20)7-8-16(15)22-19(17,5)6/h7-9,13,17H,10,12H2,1-6H3
InChIKeyBZDVBVXMTBJSBA-UHFFFAOYSA-N
XLogP4.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile (CID 156753987) is 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile is CC(C)C(C)(C)COC1Cc2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is BZDVBVXMTBJSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13(2)18(3,4)12-21-17-10-15-9-14(11-20)7-8-16(15)22-19(17,5)6/h7-9,13,17H,10,12H2,1-6H3.
What are the key properties of 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile?
2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 301.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 156753987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).