2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane

C12H20O — CID 58640634

IUPAC2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane
SMILESCC#CCC1OC(C(C)C)C1(C)C
InChIInChI=1S/C12H20O/c1-6-7-8-10-12(4,5)11(13-10)9(2)3/h9-11H,8H2,1-5H3
InChIKeyXLUZRXBPGRKWSA-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.85
Rot. Bonds2

About 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane

2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane (PubChem CID 58640634) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane.

Molecular Properties

Compound Name2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane
PubChem CID58640634
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane
SMILESCC#CCC1OC(C(C)C)C1(C)C
InChIInChI=1S/C12H20O/c1-6-7-8-10-12(4,5)11(13-10)9(2)3/h9-11H,8H2,1-5H3
InChIKeyXLUZRXBPGRKWSA-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane?
The IUPAC name of 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane (CID 58640634) is 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane.
What is the SMILES notation for 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane?
The canonical SMILES for 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane is CC#CCC1OC(C(C)C)C1(C)C.
What is the InChIKey of 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane?
The InChIKey is XLUZRXBPGRKWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-7-8-10-12(4,5)11(13-10)9(2)3/h9-11H,8H2,1-5H3.
What are the key properties of 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane?
2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane has a molecular weight of 180.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-3,3-dimethyl-4-propan-2-yloxetane is sourced from PubChem (CID 58640634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).