(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol

C9H14O3 — CID 10797233

IUPAC(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h1,7-8,10H,5-6H2,2-3H3/t7-,8+/m0/s1
InChIKeyRFXBECALVPGJDX-JGVFFNPUSA-N
MW170.21 g/mol
LogP0.52
Rot. Bonds2

About (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol (PubChem CID 10797233) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
PubChem CID10797233
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h1,7-8,10H,5-6H2,2-3H3/t7-,8+/m0/s1
InChIKeyRFXBECALVPGJDX-JGVFFNPUSA-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 (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol (CID 10797233) is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol.
What is the SMILES notation for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The canonical SMILES for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol is C#CC[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The InChIKey is RFXBECALVPGJDX-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h1,7-8,10H,5-6H2,2-3H3/t7-,8+/m0/s1.
What are the key properties of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-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 (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol is sourced from PubChem (CID 10797233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).