2-methyl-1-propoxybut-1-ene

C8H16O — CID 91198308

IUPAC2-methyl-1-propoxybut-1-ene
SMILESCCCOC=C(C)CC
InChIInChI=1S/C8H16O/c1-4-6-9-7-8(3)5-2/h7H,4-6H2,1-3H3
InChIKeyXEDZMWKKYCNRHZ-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.73
Rot. Bonds4

About 2-methyl-1-propoxybut-1-ene

2-methyl-1-propoxybut-1-ene (PubChem CID 91198308) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 2-methyl-1-propoxybut-1-ene.

Molecular Properties

Compound Name2-methyl-1-propoxybut-1-ene
PubChem CID91198308
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name2-methyl-1-propoxybut-1-ene
SMILESCCCOC=C(C)CC
InChIInChI=1S/C8H16O/c1-4-6-9-7-8(3)5-2/h7H,4-6H2,1-3H3
InChIKeyXEDZMWKKYCNRHZ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propoxybut-1-ene?
The IUPAC name of 2-methyl-1-propoxybut-1-ene (CID 91198308) is 2-methyl-1-propoxybut-1-ene.
What is the SMILES notation for 2-methyl-1-propoxybut-1-ene?
The canonical SMILES for 2-methyl-1-propoxybut-1-ene is CCCOC=C(C)CC.
What is the InChIKey of 2-methyl-1-propoxybut-1-ene?
The InChIKey is XEDZMWKKYCNRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-6-9-7-8(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyl-1-propoxybut-1-ene?
2-methyl-1-propoxybut-1-ene has a molecular weight of 128.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propoxybut-1-ene is sourced from PubChem (CID 91198308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).