methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene

C15H36O — CID 159032616

IUPACmethane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene
SMILESC.C.C.CO[C@@H](CC=CC(C)(C)C)C(C)C
InChIInChI=1S/C12H24O.3CH4/c1-10(2)11(13-6)8-7-9-12(3,4)5;;;/h7,9-11H,8H2,1-6H3;3*1H4/t11-;;;/m0.../s1
InChIKeyJVBIRFUKBXLBCW-XVSRHIFFSA-N
MW232.45 g/mol
LogP5.56
Rot. Bonds4

About methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene

methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene (PubChem CID 159032616) has the molecular formula C15H36O and a molecular weight of 232.45 g/mol. Its IUPAC name is methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene.

Molecular Properties

Compound Namemethane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene
PubChem CID159032616
Molecular FormulaC15H36O
Molecular Weight232.45 g/mol
Exact Mass232.28
IUPAC Namemethane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene
SMILESC.C.C.CO[C@@H](CC=CC(C)(C)C)C(C)C
InChIInChI=1S/C12H24O.3CH4/c1-10(2)11(13-6)8-7-9-12(3,4)5;;;/h7,9-11H,8H2,1-6H3;3*1H4/t11-;;;/m0.../s1
InChIKeyJVBIRFUKBXLBCW-XVSRHIFFSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene?
The IUPAC name of methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene (CID 159032616) is methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene.
What is the SMILES notation for methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene?
The canonical SMILES for methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene is C.C.C.CO[C@@H](CC=CC(C)(C)C)C(C)C.
What is the InChIKey of methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene?
The InChIKey is JVBIRFUKBXLBCW-XVSRHIFFSA-N. The full InChI is InChI=1S/C12H24O.3CH4/c1-10(2)11(13-6)8-7-9-12(3,4)5;;;/h7,9-11H,8H2,1-6H3;3*1H4/t11-;;;/m0.../s1.
What are the key properties of methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene?
methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene has a molecular weight of 232.45 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(6S)-6-methoxy-2,2,7-trimethyloct-3-ene is sourced from PubChem (CID 159032616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).