1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol

C9H14F2O3 — CID 72805399

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)C(O)C1COC(C)(C)O1
InChIInChI=1S/C9H14F2O3/c1-4-9(10,11)7(12)6-5-13-8(2,3)14-6/h4,6-7,12H,1,5H2,2-3H3
InChIKeyNTJMUNNQVVUTJS-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.32
Rot. Bonds3

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol (PubChem CID 72805399) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
PubChem CID72805399
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)C(O)C1COC(C)(C)O1
InChIInChI=1S/C9H14F2O3/c1-4-9(10,11)7(12)6-5-13-8(2,3)14-6/h4,6-7,12H,1,5H2,2-3H3
InChIKeyNTJMUNNQVVUTJS-UHFFFAOYSA-N
XLogP1.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol (CID 72805399) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol is C=CC(F)(F)C(O)C1COC(C)(C)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The InChIKey is NTJMUNNQVVUTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-4-9(10,11)7(12)6-5-13-8(2,3)14-6/h4,6-7,12H,1,5H2,2-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol has a molecular weight of 208.20 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol is sourced from PubChem (CID 72805399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).