1,3-bis(2-methylprop-1-enoxy)butane

C12H22O2 — CID 87658980

IUPAC1,3-bis(2-methylprop-1-enoxy)butane
SMILESCC(C)=COCCC(C)OC=C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)8-13-7-6-12(5)14-9-11(3)4/h8-9,12H,6-7H2,1-5H3
InChIKeyZQFGQOHYSGKOPG-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.65
Rot. Bonds6

About 1,3-bis(2-methylprop-1-enoxy)butane

1,3-bis(2-methylprop-1-enoxy)butane (PubChem CID 87658980) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-1-enoxy)butane.

Molecular Properties

Compound Name1,3-bis(2-methylprop-1-enoxy)butane
PubChem CID87658980
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,3-bis(2-methylprop-1-enoxy)butane
SMILESCC(C)=COCCC(C)OC=C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)8-13-7-6-12(5)14-9-11(3)4/h8-9,12H,6-7H2,1-5H3
InChIKeyZQFGQOHYSGKOPG-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-bis(2-methylprop-1-enoxy)butane?
The IUPAC name of 1,3-bis(2-methylprop-1-enoxy)butane (CID 87658980) is 1,3-bis(2-methylprop-1-enoxy)butane.
What is the SMILES notation for 1,3-bis(2-methylprop-1-enoxy)butane?
The canonical SMILES for 1,3-bis(2-methylprop-1-enoxy)butane is CC(C)=COCCC(C)OC=C(C)C.
What is the InChIKey of 1,3-bis(2-methylprop-1-enoxy)butane?
The InChIKey is ZQFGQOHYSGKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)8-13-7-6-12(5)14-9-11(3)4/h8-9,12H,6-7H2,1-5H3.
What are the key properties of 1,3-bis(2-methylprop-1-enoxy)butane?
1,3-bis(2-methylprop-1-enoxy)butane has a molecular weight of 198.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylprop-1-enoxy)butane is sourced from PubChem (CID 87658980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).