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

C9H16O3 — CID 134856138

IUPAC(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol
SMILESC=CC[C@H](O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8?/m0/s1
InChIKeyJLOSETSSWWTNSQ-JAMMHHFISA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds3

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

(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol (PubChem CID 134856138) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol
PubChem CID134856138
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol
SMILESC=CC[C@H](O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8?/m0/s1
InChIKeyJLOSETSSWWTNSQ-JAMMHHFISA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol?
The IUPAC name of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol (CID 134856138) is (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol.
What is the SMILES notation for (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol?
The canonical SMILES for (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol is C=CC[C@H](O)C1COC(C)(C)O1.
What is the InChIKey of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol?
The InChIKey is JLOSETSSWWTNSQ-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8?/m0/s1.
What are the key properties of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol?
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol has a molecular weight of 172.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-1-ol is sourced from PubChem (CID 134856138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).