4-ethynyl-2-methyloxan-4-ol

C8H12O2 — CID 45079336

IUPAC4-ethynyl-2-methyloxan-4-ol
SMILESC#CC1(O)CCOC(C)C1
InChIInChI=1S/C8H12O2/c1-3-8(9)4-5-10-7(2)6-8/h1,7,9H,4-6H2,2H3
InChIKeyFNUAWJMDRRUKRG-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.55
Rot. Bonds

About 4-ethynyl-2-methyloxan-4-ol

4-ethynyl-2-methyloxan-4-ol (PubChem CID 45079336) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-ethynyl-2-methyloxan-4-ol.

Molecular Properties

Compound Name4-ethynyl-2-methyloxan-4-ol
PubChem CID45079336
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-ethynyl-2-methyloxan-4-ol
SMILESC#CC1(O)CCOC(C)C1
InChIInChI=1S/C8H12O2/c1-3-8(9)4-5-10-7(2)6-8/h1,7,9H,4-6H2,2H3
InChIKeyFNUAWJMDRRUKRG-UHFFFAOYSA-N
XLogP0.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-ethynyl-2-methyloxan-4-ol?
The IUPAC name of 4-ethynyl-2-methyloxan-4-ol (CID 45079336) is 4-ethynyl-2-methyloxan-4-ol.
What is the SMILES notation for 4-ethynyl-2-methyloxan-4-ol?
The canonical SMILES for 4-ethynyl-2-methyloxan-4-ol is C#CC1(O)CCOC(C)C1.
What is the InChIKey of 4-ethynyl-2-methyloxan-4-ol?
The InChIKey is FNUAWJMDRRUKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-8(9)4-5-10-7(2)6-8/h1,7,9H,4-6H2,2H3.
What are the key properties of 4-ethynyl-2-methyloxan-4-ol?
4-ethynyl-2-methyloxan-4-ol has a molecular weight of 140.18 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyloxan-4-ol is sourced from PubChem (CID 45079336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).