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

C9H14O3 — CID 123536854

IUPAC(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyZYXZQHQACROUGH-SNAWJCMRSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

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

(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one (PubChem CID 123536854) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one
PubChem CID123536854
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyZYXZQHQACROUGH-SNAWJCMRSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one
CID 131064467
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
CID 134981928
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(6aR)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 57620281
(3aS)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 57620282
(3aR)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 58114285
(6aR)-2,2-diethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 58451180
(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 58664984

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one (CID 123536854) is (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one is C/C=C/C(=O)C1COC(C)(C)O1.
What is the InChIKey of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one?
The InChIKey is ZYXZQHQACROUGH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one?
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one is sourced from PubChem (CID 123536854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).