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

C9H16O3 — CID 123533321

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol
SMILESC=CC(C)(O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-5-9(4,10)7-6-11-8(2,3)12-7/h5,7,10H,1,6H2,2-4H3
InChIKeyFRGUOVWJRJZJFZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds2

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

2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol (PubChem CID 123533321) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol
PubChem CID123533321
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol
SMILESC=CC(C)(O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-5-9(4,10)7-6-11-8(2,3)12-7/h5,7,10H,1,6H2,2-4H3
InChIKeyFRGUOVWJRJZJFZ-UHFFFAOYSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.07
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

(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10583056
[(4R)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 14190096
1-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 10419437
1-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 10920779
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)hepta-1,6-dien-4-ol
CID 12186232
1,2-Dideoxy-4,5-O-(1-methylethylidene)pent-1-enitol
CID 13723233
1,2-Dideoxy-4,5-O-(1-methylethylidene)-D-erythro-pent-1-enitol
CID 11094894
(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
CID 11401146
(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11745296
(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11805416
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 13723234
1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 46193085

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol (CID 123533321) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol is C=CC(C)(O)C1COC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol?
The InChIKey is FRGUOVWJRJZJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(4,10)7-6-11-8(2,3)12-7/h5,7,10H,1,6H2,2-4H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol has a molecular weight of 172.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-ol is sourced from PubChem (CID 123533321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).