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

C11H18F2O3 — CID 19977453

IUPAC1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)C(O)C1COC(CC)(CC)O1
InChIInChI=1S/C11H18F2O3/c1-4-10(5-2)15-7-8(16-10)9(14)11(12,13)6-3/h6,8-9,14H,3-5,7H2,1-2H3
InChIKeyIZODNZQWVIZIAQ-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.10
Rot. Bonds5

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

1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol (PubChem CID 19977453) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol.

Molecular Properties

Compound Name1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
PubChem CID19977453
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Name1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)C(O)C1COC(CC)(CC)O1
InChIInChI=1S/C11H18F2O3/c1-4-10(5-2)15-7-8(16-10)9(14)11(12,13)6-3/h6,8-9,14H,3-5,7H2,1-2H3
InChIKeyIZODNZQWVIZIAQ-UHFFFAOYSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.10
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-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The IUPAC name of 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol (CID 19977453) is 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol.
What is the SMILES notation for 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The canonical SMILES for 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol is C=CC(F)(F)C(O)C1COC(CC)(CC)O1.
What is the InChIKey of 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The InChIKey is IZODNZQWVIZIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-4-10(5-2)15-7-8(16-10)9(14)11(12,13)6-3/h6,8-9,14H,3-5,7H2,1-2H3.
What are the key properties of 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol has a molecular weight of 236.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol is sourced from PubChem (CID 19977453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).