3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol

C10H12O3 — CID 11286813

IUPAC3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C10H12O3/c1-5-10(11,6-2)8-7-12-9(3,4)13-8/h1-2,8,11H,7H2,3-4H3/t8-/m0/s1
InChIKeyUOSVZHUKJUSOMS-QMMMGPOBSA-N
MW180.20 g/mol
LogP0.14
Rot. Bonds1

About 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol (PubChem CID 11286813) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol
PubChem CID11286813
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C10H12O3/c1-5-10(11,6-2)8-7-12-9(3,4)13-8/h1-2,8,11H,7H2,3-4H3/t8-/m0/s1
InChIKeyUOSVZHUKJUSOMS-QMMMGPOBSA-N
XLogP0.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.14
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 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol?
The IUPAC name of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol (CID 11286813) is 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol.
What is the SMILES notation for 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol?
The canonical SMILES for 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol is C#CC(O)(C#C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol?
The InChIKey is UOSVZHUKJUSOMS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-10(11,6-2)8-7-12-9(3,4)13-8/h1-2,8,11H,7H2,3-4H3/t8-/m0/s1.
What are the key properties of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol?
3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol has a molecular weight of 180.20 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-diyn-3-ol is sourced from PubChem (CID 11286813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).