2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile

C21H31NO2 — CID 130320007

IUPAC2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile
SMILESCC1C=CC2=CCCCC2C1CCC1CC(CC#N)OC(C)(C)O1
InChIInChI=1S/C21H31NO2/c1-15-8-9-16-6-4-5-7-20(16)19(15)11-10-17-14-18(12-13-22)24-21(2,3)23-17/h6,8-9,15,17-20H,4-5,7,10-12,14H2,1-3H3
InChIKeyHRJHABMORYFVFI-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.14
Rot. Bonds4

About 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile

2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile (PubChem CID 130320007) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile
PubChem CID130320007
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile
SMILESCC1C=CC2=CCCCC2C1CCC1CC(CC#N)OC(C)(C)O1
InChIInChI=1S/C21H31NO2/c1-15-8-9-16-6-4-5-7-20(16)19(15)11-10-17-14-18(12-13-22)24-21(2,3)23-17/h6,8-9,15,17-20H,4-5,7,10-12,14H2,1-3H3
InChIKeyHRJHABMORYFVFI-UHFFFAOYSA-N
XLogP5.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile?
The IUPAC name of 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile (CID 130320007) is 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile?
The canonical SMILES for 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile is CC1C=CC2=CCCCC2C1CCC1CC(CC#N)OC(C)(C)O1.
What is the InChIKey of 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile?
The InChIKey is HRJHABMORYFVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-15-8-9-16-6-4-5-7-20(16)19(15)11-10-17-14-18(12-13-22)24-21(2,3)23-17/h6,8-9,15,17-20H,4-5,7,10-12,14H2,1-3H3.
What are the key properties of 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile?
2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile has a molecular weight of 329.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-1,3-dioxan-4-yl]acetonitrile is sourced from PubChem (CID 130320007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).