5-methylidene-2-propan-2-yloxane

C9H16O — CID 58103633

IUPAC5-methylidene-2-propan-2-yloxane
SMILESC=C1CCC(C(C)C)OC1
InChIInChI=1S/C9H16O/c1-7(2)9-5-4-8(3)6-10-9/h7,9H,3-6H2,1-2H3
InChIKeyDUVPZPFEXWFDAW-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds1

About 5-methylidene-2-propan-2-yloxane

5-methylidene-2-propan-2-yloxane (PubChem CID 58103633) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5-methylidene-2-propan-2-yloxane.

Molecular Properties

Compound Name5-methylidene-2-propan-2-yloxane
PubChem CID58103633
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5-methylidene-2-propan-2-yloxane
SMILESC=C1CCC(C(C)C)OC1
InChIInChI=1S/C9H16O/c1-7(2)9-5-4-8(3)6-10-9/h7,9H,3-6H2,1-2H3
InChIKeyDUVPZPFEXWFDAW-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 5-methylidene-2-propan-2-yloxane?
The IUPAC name of 5-methylidene-2-propan-2-yloxane (CID 58103633) is 5-methylidene-2-propan-2-yloxane.
What is the SMILES notation for 5-methylidene-2-propan-2-yloxane?
The canonical SMILES for 5-methylidene-2-propan-2-yloxane is C=C1CCC(C(C)C)OC1.
What is the InChIKey of 5-methylidene-2-propan-2-yloxane?
The InChIKey is DUVPZPFEXWFDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)9-5-4-8(3)6-10-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 5-methylidene-2-propan-2-yloxane?
5-methylidene-2-propan-2-yloxane has a molecular weight of 140.23 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-propan-2-yloxane is sourced from PubChem (CID 58103633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).