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

C9H16O3 — CID 163727969

IUPAC(E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol
SMILESC/C=C/[C@H](O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8?/m0/s1
InChIKeyKXFGFBMUQMLNGZ-WKKGSWGPSA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds2

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

(E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol (PubChem CID 163727969) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol
PubChem CID163727969
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol
SMILESC/C=C/[C@H](O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8?/m0/s1
InChIKeyKXFGFBMUQMLNGZ-WKKGSWGPSA-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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Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol?
The IUPAC name of (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol (CID 163727969) is (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol?
The canonical SMILES for (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol is C/C=C/[C@H](O)C1COC(C)(C)O1.
What is the InChIKey of (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol?
The InChIKey is KXFGFBMUQMLNGZ-WKKGSWGPSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8?/m0/s1.
What are the key properties of (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol?
(E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-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 (E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol is sourced from PubChem (CID 163727969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).