2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene

C12H22O2 — CID 59336379

IUPAC2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene
SMILESC=C(C)CCOCCOCCC(=C)C
InChIInChI=1S/C12H22O2/c1-11(2)5-7-13-9-10-14-8-6-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyUYRXQHRAVZZHCW-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds9

About 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene

2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene (PubChem CID 59336379) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene.

Molecular Properties

Compound Name2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene
PubChem CID59336379
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene
SMILESC=C(C)CCOCCOCCC(=C)C
InChIInChI=1S/C12H22O2/c1-11(2)5-7-13-9-10-14-8-6-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyUYRXQHRAVZZHCW-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene?
The IUPAC name of 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene (CID 59336379) is 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene.
What is the SMILES notation for 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene?
The canonical SMILES for 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene is C=C(C)CCOCCOCCC(=C)C.
What is the InChIKey of 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene?
The InChIKey is UYRXQHRAVZZHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2)5-7-13-9-10-14-8-6-12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene?
2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene has a molecular weight of 198.31 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-methylbut-3-enoxy)ethoxy]but-1-ene is sourced from PubChem (CID 59336379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).