2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol

C9H14O3 — CID 2827395

IUPAC2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)CC1(C)OCCO1
InChIInChI=1S/C9H14O3/c1-4-8(2,10)7-9(3)11-5-6-12-9/h1,10H,5-7H2,2-3H3
InChIKeyRTDCXXZFXAABTN-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.52
Rot. Bonds2

About 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol

2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol (PubChem CID 2827395) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol
PubChem CID2827395
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)CC1(C)OCCO1
InChIInChI=1S/C9H14O3/c1-4-8(2,10)7-9(3)11-5-6-12-9/h1,10H,5-7H2,2-3H3
InChIKeyRTDCXXZFXAABTN-UHFFFAOYSA-N
XLogP0.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol (CID 2827395) is 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol is C#CC(C)(O)CC1(C)OCCO1.
What is the InChIKey of 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol?
The InChIKey is RTDCXXZFXAABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(2,10)7-9(3)11-5-6-12-9/h1,10H,5-7H2,2-3H3.
What are the key properties of 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol?
2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol has a molecular weight of 170.21 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 2827395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).