3-methyl-1-(2-methylprop-2-enoxy)but-2-ene

C9H16O — CID 12851391

IUPAC3-methyl-1-(2-methylprop-2-enoxy)but-2-ene
SMILESC=C(C)COCC=C(C)C
InChIInChI=1S/C9H16O/c1-8(2)5-6-10-7-9(3)4/h5H,3,6-7H2,1-2,4H3
InChIKeyPTWYCOQPEFKLOK-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds4

About 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene

3-methyl-1-(2-methylprop-2-enoxy)but-2-ene (PubChem CID 12851391) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene.

Molecular Properties

Compound Name3-methyl-1-(2-methylprop-2-enoxy)but-2-ene
PubChem CID12851391
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methyl-1-(2-methylprop-2-enoxy)but-2-ene
SMILESC=C(C)COCC=C(C)C
InChIInChI=1S/C9H16O/c1-8(2)5-6-10-7-9(3)4/h5H,3,6-7H2,1-2,4H3
InChIKeyPTWYCOQPEFKLOK-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene?
The IUPAC name of 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene (CID 12851391) is 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene.
What is the SMILES notation for 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene?
The canonical SMILES for 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene is C=C(C)COCC=C(C)C.
What is the InChIKey of 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene?
The InChIKey is PTWYCOQPEFKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)5-6-10-7-9(3)4/h5H,3,6-7H2,1-2,4H3.
What are the key properties of 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene?
3-methyl-1-(2-methylprop-2-enoxy)but-2-ene has a molecular weight of 140.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylprop-2-enoxy)but-2-ene is sourced from PubChem (CID 12851391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).