2-methyl-3-prop-2-enoxybutane

C8H16O — CID 20676446

IUPAC2-methyl-3-prop-2-enoxybutane
SMILESC=CCOC(C)C(C)C
InChIInChI=1S/C8H16O/c1-5-6-9-8(4)7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKeyQZDVDGITOTUPSF-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.23
Rot. Bonds4

About 2-methyl-3-prop-2-enoxybutane

2-methyl-3-prop-2-enoxybutane (PubChem CID 20676446) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 2-methyl-3-prop-2-enoxybutane.

Molecular Properties

Compound Name2-methyl-3-prop-2-enoxybutane
PubChem CID20676446
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name2-methyl-3-prop-2-enoxybutane
SMILESC=CCOC(C)C(C)C
InChIInChI=1S/C8H16O/c1-5-6-9-8(4)7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKeyQZDVDGITOTUPSF-UHFFFAOYSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.23
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-methyl-3-prop-2-enoxybutane?
The IUPAC name of 2-methyl-3-prop-2-enoxybutane (CID 20676446) is 2-methyl-3-prop-2-enoxybutane.
What is the SMILES notation for 2-methyl-3-prop-2-enoxybutane?
The canonical SMILES for 2-methyl-3-prop-2-enoxybutane is C=CCOC(C)C(C)C.
What is the InChIKey of 2-methyl-3-prop-2-enoxybutane?
The InChIKey is QZDVDGITOTUPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-5-6-9-8(4)7(2)3/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 2-methyl-3-prop-2-enoxybutane?
2-methyl-3-prop-2-enoxybutane has a molecular weight of 128.21 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-prop-2-enoxybutane is sourced from PubChem (CID 20676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).