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

C8H12O2 — CID 131851682

IUPAC2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol
SMILESCC1OC1C#CC(C)(C)O
InChIInChI=1S/C8H12O2/c1-6-7(10-6)4-5-8(2,3)9/h6-7,9H,1-3H3
InChIKeyLZOFSZVBRGCITC-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.55
Rot. Bonds

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

2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol (PubChem CID 131851682) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol
PubChem CID131851682
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol
SMILESCC1OC1C#CC(C)(C)O
InChIInChI=1S/C8H12O2/c1-6-7(10-6)4-5-8(2,3)9/h6-7,9H,1-3H3
InChIKeyLZOFSZVBRGCITC-UHFFFAOYSA-N
XLogP0.55
TPSA32.76 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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol (CID 131851682) is 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol is CC1OC1C#CC(C)(C)O.
What is the InChIKey of 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol?
The InChIKey is LZOFSZVBRGCITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-7(10-6)4-5-8(2,3)9/h6-7,9H,1-3H3.
What are the key properties of 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol?
2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-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 2-methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 131851682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).