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

C9H14F2O3 — CID 146503077

IUPAC(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)[C@H](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/t6?,7-/m1/s1
InChIKeyNTJMUNNQVVUTJS-COBSHVIPSA-N
MW208.20 g/mol
LogP1.32
Rot. Bonds3

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

(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol (PubChem CID 146503077) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
PubChem CID146503077
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Name(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)[C@H](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/t6?,7-/m1/s1
InChIKeyNTJMUNNQVVUTJS-COBSHVIPSA-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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Related Compounds

(R)-1-(2,2-Dimethyl-1,3-dioxolane-4beta-yl)-2,2-difluoro-3-butene-1-ol
CID 11333249
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
CID 12115893
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11321231
2,2-Dimethyl-alpha-2-propenyl-1,3-dioxolane-4-methanol
CID 12641532
(2R,4R,5S)-5-but-3-enyl-2,4-bis(difluoromethyl)-2-[(1R)-1-hydroxypent-4-enyl]-1,3-dioxolan-4-ol
CID 11975878
(S)-1-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-butenol
CID 72805399
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol
CID 11064125
1-(2,2-Diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
CID 19977453
(1R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
CID 154525306

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The IUPAC name of (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol (CID 146503077) is (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol.
What is the SMILES notation for (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The canonical SMILES for (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol is C=CC(F)(F)[C@H](O)C1COC(C)(C)O1.
What is the InChIKey of (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
The InChIKey is NTJMUNNQVVUTJS-COBSHVIPSA-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/t6?,7-/m1/s1.
What are the key properties of (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol?
(1R)-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 (1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol is sourced from PubChem (CID 146503077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).