(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane

C11H20O — CID 146657605

IUPAC(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane
SMILESCC/C(C)=C/[C@@H]1C[C@H](C)CCO1
InChIInChI=1S/C11H20O/c1-4-9(2)7-11-8-10(3)5-6-12-11/h7,10-11H,4-6,8H2,1-3H3/b9-7+/t10-,11-/m1/s1
InChIKeyWUDBVFLGQGHEGM-JKWVPGAPSA-N
MW168.28 g/mol
LogP3.16
Rot. Bonds2

About (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane

(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane (PubChem CID 146657605) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane
PubChem CID146657605
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane
SMILESCC/C(C)=C/[C@@H]1C[C@H](C)CCO1
InChIInChI=1S/C11H20O/c1-4-9(2)7-11-8-10(3)5-6-12-11/h7,10-11H,4-6,8H2,1-3H3/b9-7+/t10-,11-/m1/s1
InChIKeyWUDBVFLGQGHEGM-JKWVPGAPSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Rose oxide
CID 27866
2,3,3a,4,5,7a-Hexahydro-3,6-dimethylbenzofuran
CID 586292
Rose oxide, cis-(-)-
CID 1712087
6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-
CID 101153
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
2H-Pyran, 6-butyl-3,6-dihydro-2,4-dimethyl-
CID 91147
2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
Anethofuran
CID 126537
4-Methylidene-2-(2-methylprop-1-enyl)oxane
CID 108520
2H-Pyran, 5,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990785

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane?
The IUPAC name of (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane (CID 146657605) is (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane.
What is the SMILES notation for (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane?
The canonical SMILES for (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane is CC/C(C)=C/[C@@H]1C[C@H](C)CCO1.
What is the InChIKey of (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane?
The InChIKey is WUDBVFLGQGHEGM-JKWVPGAPSA-N. The full InChI is InChI=1S/C11H20O/c1-4-9(2)7-11-8-10(3)5-6-12-11/h7,10-11H,4-6,8H2,1-3H3/b9-7+/t10-,11-/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane?
(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane has a molecular weight of 168.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane is sourced from PubChem (CID 146657605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).