1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one

C10H16O4 — CID 69300726

IUPAC1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)C(O)C1COC(C)(CC)O1
InChIInChI=1S/C10H16O4/c1-4-7(11)9(12)8-6-13-10(3,5-2)14-8/h4,8-9,12H,1,5-6H2,2-3H3
InChIKeyNUZNJIKWLGKVNP-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.64
Rot. Bonds4

About 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one

1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one (PubChem CID 69300726) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one
PubChem CID69300726
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)C(O)C1COC(C)(CC)O1
InChIInChI=1S/C10H16O4/c1-4-7(11)9(12)8-6-13-10(3,5-2)14-8/h4,8-9,12H,1,5-6H2,2-3H3
InChIKeyNUZNJIKWLGKVNP-UHFFFAOYSA-N
XLogP0.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one?
The IUPAC name of 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one (CID 69300726) is 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one.
What is the SMILES notation for 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one?
The canonical SMILES for 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one is C=CC(=O)C(O)C1COC(C)(CC)O1.
What is the InChIKey of 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one?
The InChIKey is NUZNJIKWLGKVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7(11)9(12)8-6-13-10(3,5-2)14-8/h4,8-9,12H,1,5-6H2,2-3H3.
What are the key properties of 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one?
1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 69300726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).