1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one

C13H22O3 — CID 91146681

IUPAC1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one
SMILESCC=CC(=O)C1OC(C)(C)OC1CC(C)C
InChIInChI=1S/C13H22O3/c1-6-7-10(14)12-11(8-9(2)3)15-13(4,5)16-12/h6-7,9,11-12H,8H2,1-5H3
InChIKeyDHLQEIKYQFBVRB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one

1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one (PubChem CID 91146681) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one
PubChem CID91146681
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one
SMILESCC=CC(=O)C1OC(C)(C)OC1CC(C)C
InChIInChI=1S/C13H22O3/c1-6-7-10(14)12-11(8-9(2)3)15-13(4,5)16-12/h6-7,9,11-12H,8H2,1-5H3
InChIKeyDHLQEIKYQFBVRB-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one?
The IUPAC name of 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one (CID 91146681) is 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one?
The canonical SMILES for 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one is CC=CC(=O)C1OC(C)(C)OC1CC(C)C.
What is the InChIKey of 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one?
The InChIKey is DHLQEIKYQFBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-10(14)12-11(8-9(2)3)15-13(4,5)16-12/h6-7,9,11-12H,8H2,1-5H3.
What are the key properties of 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one?
1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one is sourced from PubChem (CID 91146681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).