3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene

C12H22O — CID 71389324

IUPAC3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene
SMILESCCC1=C(CC)C1OCC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-9-10(7-2)11(9)13-8-12(3,4)5/h11H,6-8H2,1-5H3
InChIKeyNXRVJSKMHGWLDL-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds4

About 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene

3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene (PubChem CID 71389324) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene
PubChem CID71389324
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene
SMILESCCC1=C(CC)C1OCC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-9-10(7-2)11(9)13-8-12(3,4)5/h11H,6-8H2,1-5H3
InChIKeyNXRVJSKMHGWLDL-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene?
The IUPAC name of 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene (CID 71389324) is 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene is CCC1=C(CC)C1OCC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene?
The InChIKey is NXRVJSKMHGWLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-9-10(7-2)11(9)13-8-12(3,4)5/h11H,6-8H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene?
3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene has a molecular weight of 182.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-1,2-diethylcyclopropene is sourced from PubChem (CID 71389324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).