1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene

C12H22O — CID 57202046

IUPAC1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene
SMILESCC(C)(C)C=COC=CC(C)(C)C
InChIInChI=1S/C12H22O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H,1-6H3
InChIKeyHMEAJCHRZDJONO-UHFFFAOYSA-N
MW182.31 g/mol
LogP4.12
Rot. Bonds2

About 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene

1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene (PubChem CID 57202046) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene
PubChem CID57202046
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene
SMILESCC(C)(C)C=COC=CC(C)(C)C
InChIInChI=1S/C12H22O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H,1-6H3
InChIKeyHMEAJCHRZDJONO-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene?
The IUPAC name of 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene (CID 57202046) is 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene.
What is the SMILES notation for 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene?
The canonical SMILES for 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene is CC(C)(C)C=COC=CC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene?
The InChIKey is HMEAJCHRZDJONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H,1-6H3.
What are the key properties of 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene?
1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene has a molecular weight of 182.31 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene is sourced from PubChem (CID 57202046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).