2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane

C13H24O — CID 3031271

IUPAC2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane
SMILESCC(C)=CCC1CCC(C)(C)OC1C
InChIInChI=1S/C13H24O/c1-10(2)6-7-12-8-9-13(4,5)14-11(12)3/h6,11-12H,7-9H2,1-5H3
InChIKeyOVLHHTWEFSENQM-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.94
Rot. Bonds2

About 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane

2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane (PubChem CID 3031271) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane.

Molecular Properties

Compound Name2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane
PubChem CID3031271
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane
SMILESCC(C)=CCC1CCC(C)(C)OC1C
InChIInChI=1S/C13H24O/c1-10(2)6-7-12-8-9-13(4,5)14-11(12)3/h6,11-12H,7-9H2,1-5H3
InChIKeyOVLHHTWEFSENQM-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.94
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

Methyl alpha-terpinyl ether
CID 85755
13-Oxabicyclo(10.1.0)trideca-4,8-diene, 1,5,9-trimethyl-
CID 6436727
Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)-
CID 108303
1,5-Cyclododecadiene, 9-methoxy-1,6,10-trimethyl-
CID 102054965
4,5-Epoxy-1-isopropyl-4-methyl-1-cyclohexene
CID 6430780
Cyclohexene, 4-(1-ethoxy-1-methylethyl)-1-methyl-
CID 117385
4,7,7-Trimethyl-6-oxabicyclo[3.2.1]oct-2-ene
CID 72746984
(3R)-2,2-dimethyl-3-[3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enyl]oxirane
CID 162965550
Npc270619
CID 91753574
1-Methyl-4-(2-propoxypropan-2-yl)cyclohex-1-ene
CID 12814399
2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 3098033
Woody epoxide
CID 94354

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane?
The IUPAC name of 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane (CID 3031271) is 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane.
What is the SMILES notation for 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane?
The canonical SMILES for 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane is CC(C)=CCC1CCC(C)(C)OC1C.
What is the InChIKey of 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane?
The InChIKey is OVLHHTWEFSENQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-10(2)6-7-12-8-9-13(4,5)14-11(12)3/h6,11-12H,7-9H2,1-5H3.
What are the key properties of 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane?
2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane has a molecular weight of 196.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane is sourced from PubChem (CID 3031271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).