4-(2-methyloxiran-2-yl)but-3-yn-2-ol

C7H10O2 — CID 11344025

IUPAC4-(2-methyloxiran-2-yl)but-3-yn-2-ol
SMILESCC(O)C#CC1(C)CO1
InChIInChI=1S/C7H10O2/c1-6(8)3-4-7(2)5-9-7/h6,8H,5H2,1-2H3
InChIKeyCYJYVCDBOIUERW-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.16
Rot. Bonds

About 4-(2-methyloxiran-2-yl)but-3-yn-2-ol

4-(2-methyloxiran-2-yl)but-3-yn-2-ol (PubChem CID 11344025) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4-(2-methyloxiran-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(2-methyloxiran-2-yl)but-3-yn-2-ol
PubChem CID11344025
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4-(2-methyloxiran-2-yl)but-3-yn-2-ol
SMILESCC(O)C#CC1(C)CO1
InChIInChI=1S/C7H10O2/c1-6(8)3-4-7(2)5-9-7/h6,8H,5H2,1-2H3
InChIKeyCYJYVCDBOIUERW-UHFFFAOYSA-N
XLogP0.16
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methylpent-2-yne-1,4-diol
CID 82766
2-Propyn-1-ol compound with methyloxirane
CID 57349557
2-Methyl-3-hexyne-2,5-diol
CID 12209874
But-2-yne-1,4-diol;2-methyloxirane
CID 170852278
4-Ethoxy-2-methylbut-3-yn-2-ol
CID 351721
4-Pentyn-1-ol, 5-(2-methyloxiranyl)-
CID 45079313
2-Methyl-3,5-octadiyne-2,7-diol
CID 12601007
3-Butyn-2-ol, 2-methyl-4-oxiranyl-
CID 13250120
6-Methoxy-3-hexyne-2-ol
CID 58121301
2-Methyl-5-(oxiran-2-yl)pent-3-yn-2-ol
CID 12228209
2-(3-Methoxy-3-methylbut-1-yn-1-yl)oxirane
CID 13250114
2-Methyl-4-propan-2-yloxybut-3-yn-2-ol
CID 15004643

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxiran-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-(2-methyloxiran-2-yl)but-3-yn-2-ol (CID 11344025) is 4-(2-methyloxiran-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(2-methyloxiran-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(2-methyloxiran-2-yl)but-3-yn-2-ol is CC(O)C#CC1(C)CO1.
What is the InChIKey of 4-(2-methyloxiran-2-yl)but-3-yn-2-ol?
The InChIKey is CYJYVCDBOIUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-6(8)3-4-7(2)5-9-7/h6,8H,5H2,1-2H3.
What are the key properties of 4-(2-methyloxiran-2-yl)but-3-yn-2-ol?
4-(2-methyloxiran-2-yl)but-3-yn-2-ol has a molecular weight of 126.15 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxiran-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 11344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).