6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane

C23H44OS — CID 137446471

IUPAC6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane
SMILESC=C(CC1CCOC(C(C)(C)C(C)(C)CC)C(C)CS1)CC(C)(C)C
InChIInChI=1S/C23H44OS/c1-11-22(7,8)23(9,10)20-18(3)16-25-19(12-13-24-20)14-17(2)15-21(4,5)6/h18-20H,2,11-16H2,1,3-10H3
InChIKeyDMWGVBXGWDPHHO-UHFFFAOYSA-N
MW368.67 g/mol
LogP7.36
Rot. Bonds6

About 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane

6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane (PubChem CID 137446471) has the molecular formula C23H44OS and a molecular weight of 368.67 g/mol. Its IUPAC name is 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane.

Molecular Properties

Compound Name6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane
PubChem CID137446471
Molecular FormulaC23H44OS
Molecular Weight368.67 g/mol
Exact Mass368.31
IUPAC Name6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane
SMILESC=C(CC1CCOC(C(C)(C)C(C)(C)CC)C(C)CS1)CC(C)(C)C
InChIInChI=1S/C23H44OS/c1-11-22(7,8)23(9,10)20-18(3)16-25-19(12-13-24-20)14-17(2)15-21(4,5)6/h18-20H,2,11-16H2,1,3-10H3
InChIKeyDMWGVBXGWDPHHO-UHFFFAOYSA-N
XLogP7.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.67
LogP ≤ 57.36
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 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane?
The IUPAC name of 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane (CID 137446471) is 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane.
What is the SMILES notation for 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane?
The canonical SMILES for 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane is C=C(CC1CCOC(C(C)(C)C(C)(C)CC)C(C)CS1)CC(C)(C)C.
What is the InChIKey of 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane?
The InChIKey is DMWGVBXGWDPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44OS/c1-11-22(7,8)23(9,10)20-18(3)16-25-19(12-13-24-20)14-17(2)15-21(4,5)6/h18-20H,2,11-16H2,1,3-10H3.
What are the key properties of 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane?
6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane has a molecular weight of 368.67 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethyl-2-methylidenepentyl)-3-methyl-2-(2,3,3-trimethylpentan-2-yl)-1,5-oxathiocane is sourced from PubChem (CID 137446471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).