4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane

C14H24OS — CID 20514304

IUPAC4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
SMILESCC1=CCCC(C)(C)C1C1OCCC(C)S1
InChIInChI=1S/C14H24OS/c1-10-6-5-8-14(3,4)12(10)13-15-9-7-11(2)16-13/h6,11-13H,5,7-9H2,1-4H3
InChIKeyHRVCRXQJAGIYOZ-UHFFFAOYSA-N
MW240.41 g/mol
LogP4.24
Rot. Bonds1

About 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane

4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane (PubChem CID 20514304) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane.

Molecular Properties

Compound Name4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
PubChem CID20514304
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
SMILESCC1=CCCC(C)(C)C1C1OCCC(C)S1
InChIInChI=1S/C14H24OS/c1-10-6-5-8-14(3,4)12(10)13-15-9-7-11(2)16-13/h6,11-13H,5,7-9H2,1-4H3
InChIKeyHRVCRXQJAGIYOZ-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane?
The IUPAC name of 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane (CID 20514304) is 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane.
What is the SMILES notation for 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane?
The canonical SMILES for 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane is CC1=CCCC(C)(C)C1C1OCCC(C)S1.
What is the InChIKey of 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane?
The InChIKey is HRVCRXQJAGIYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-10-6-5-8-14(3,4)12(10)13-15-9-7-11(2)16-13/h6,11-13H,5,7-9H2,1-4H3.
What are the key properties of 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane?
4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane has a molecular weight of 240.41 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane is sourced from PubChem (CID 20514304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).