4-(2-methylprop-2-enyl)oxane

C9H16O — CID 145466490

IUPAC4-(2-methylprop-2-enyl)oxane
SMILESC=C(C)CC1CCOCC1
InChIInChI=1S/C9H16O/c1-8(2)7-9-3-5-10-6-4-9/h9H,1,3-7H2,2H3
InChIKeyKUAHQGHJCOGNDN-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds2

About 4-(2-methylprop-2-enyl)oxane

4-(2-methylprop-2-enyl)oxane (PubChem CID 145466490) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)oxane.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)oxane
PubChem CID145466490
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-(2-methylprop-2-enyl)oxane
SMILESC=C(C)CC1CCOCC1
InChIInChI=1S/C9H16O/c1-8(2)7-9-3-5-10-6-4-9/h9H,1,3-7H2,2H3
InChIKeyKUAHQGHJCOGNDN-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
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 4-(2-methylprop-2-enyl)oxane?
The IUPAC name of 4-(2-methylprop-2-enyl)oxane (CID 145466490) is 4-(2-methylprop-2-enyl)oxane.
What is the SMILES notation for 4-(2-methylprop-2-enyl)oxane?
The canonical SMILES for 4-(2-methylprop-2-enyl)oxane is C=C(C)CC1CCOCC1.
What is the InChIKey of 4-(2-methylprop-2-enyl)oxane?
The InChIKey is KUAHQGHJCOGNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)7-9-3-5-10-6-4-9/h9H,1,3-7H2,2H3.
What are the key properties of 4-(2-methylprop-2-enyl)oxane?
4-(2-methylprop-2-enyl)oxane has a molecular weight of 140.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)oxane is sourced from PubChem (CID 145466490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).