3-methyl-3-prop-2-enyloxane

C9H16O — CID 123257843

IUPAC3-methyl-3-prop-2-enyloxane
SMILESC=CCC1(C)CCCOC1
InChIInChI=1S/C9H16O/c1-3-5-9(2)6-4-7-10-8-9/h3H,1,4-8H2,2H3
InChIKeySCZXOVAYPHOQCD-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds2

About 3-methyl-3-prop-2-enyloxane

3-methyl-3-prop-2-enyloxane (PubChem CID 123257843) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methyl-3-prop-2-enyloxane.

Molecular Properties

Compound Name3-methyl-3-prop-2-enyloxane
PubChem CID123257843
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methyl-3-prop-2-enyloxane
SMILESC=CCC1(C)CCCOC1
InChIInChI=1S/C9H16O/c1-3-5-9(2)6-4-7-10-8-9/h3H,1,4-8H2,2H3
InChIKeySCZXOVAYPHOQCD-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 3-methyl-3-prop-2-enyloxane?
The IUPAC name of 3-methyl-3-prop-2-enyloxane (CID 123257843) is 3-methyl-3-prop-2-enyloxane.
What is the SMILES notation for 3-methyl-3-prop-2-enyloxane?
The canonical SMILES for 3-methyl-3-prop-2-enyloxane is C=CCC1(C)CCCOC1.
What is the InChIKey of 3-methyl-3-prop-2-enyloxane?
The InChIKey is SCZXOVAYPHOQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-9(2)6-4-7-10-8-9/h3H,1,4-8H2,2H3.
What are the key properties of 3-methyl-3-prop-2-enyloxane?
3-methyl-3-prop-2-enyloxane 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 3-methyl-3-prop-2-enyloxane is sourced from PubChem (CID 123257843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).