4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene

C12H24O2 — CID 135060669

IUPAC4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene
SMILESC=CCC(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-8-9-10(13-11(2,3)4)14-12(5,6)7/h8,10H,1,9H2,2-7H3
InChIKeyPNPWAVNZJVFJQX-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.52
Rot. Bonds4

About 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene

4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene (PubChem CID 135060669) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene.

Molecular Properties

Compound Name4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene
PubChem CID135060669
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene
SMILESC=CCC(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-8-9-10(13-11(2,3)4)14-12(5,6)7/h8,10H,1,9H2,2-7H3
InChIKeyPNPWAVNZJVFJQX-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene?
The IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene (CID 135060669) is 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene.
What is the SMILES notation for 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene?
The canonical SMILES for 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene is C=CCC(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene?
The InChIKey is PNPWAVNZJVFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-8-9-10(13-11(2,3)4)14-12(5,6)7/h8,10H,1,9H2,2-7H3.
What are the key properties of 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene?
4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene has a molecular weight of 200.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(2-methylpropan-2-yl)oxy]but-1-ene is sourced from PubChem (CID 135060669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).