3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane

C17H32OS — CID 137451621

IUPAC3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane
SMILESC=C1SC(C)CC(C)(C)CC1C(C)C(C)C(C)OC
InChIInChI=1S/C17H32OS/c1-11-9-17(6,7)10-16(15(5)19-11)13(3)12(2)14(4)18-8/h11-14,16H,5,9-10H2,1-4,6-8H3
InChIKeyIDVBTCVDBMVLLO-UHFFFAOYSA-N
MW284.51 g/mol
LogP5.37
Rot. Bonds4

About 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane

3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane (PubChem CID 137451621) has the molecular formula C17H32OS and a molecular weight of 284.51 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane.

Molecular Properties

Compound Name3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane
PubChem CID137451621
Molecular FormulaC17H32OS
Molecular Weight284.51 g/mol
Exact Mass284.22
IUPAC Name3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane
SMILESC=C1SC(C)CC(C)(C)CC1C(C)C(C)C(C)OC
InChIInChI=1S/C17H32OS/c1-11-9-17(6,7)10-16(15(5)19-11)13(3)12(2)14(4)18-8/h11-14,16H,5,9-10H2,1-4,6-8H3
InChIKeyIDVBTCVDBMVLLO-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane?
The IUPAC name of 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane (CID 137451621) is 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane.
What is the SMILES notation for 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane?
The canonical SMILES for 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane is C=C1SC(C)CC(C)(C)CC1C(C)C(C)C(C)OC.
What is the InChIKey of 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane?
The InChIKey is IDVBTCVDBMVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32OS/c1-11-9-17(6,7)10-16(15(5)19-11)13(3)12(2)14(4)18-8/h11-14,16H,5,9-10H2,1-4,6-8H3.
What are the key properties of 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane?
3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane has a molecular weight of 284.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylpentan-2-yl)-5,5,7-trimethyl-2-methylidenethiepane is sourced from PubChem (CID 137451621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).