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

C13H24O — CID 3031271

IUPAC2,2,6-trimethyl-5-(3-methylbut-2-enyl)oxane
SMILESCC1C(CCC(O1)(C)C)CC=C(C)C
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
LogP3.80
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
SMILESCC1C(CCC(O1)(C)C)CC=C(C)C
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
XLogP3.80
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.80
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 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 CC1C(CCC(O1)(C)C)CC=C(C)C.
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 3.80, 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).