4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one

C7H12O3 — CID 67611031

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one
SMILESCC(=O)CCC1OC(C)O1
InChIInChI=1S/C7H12O3/c1-5(8)3-4-7-9-6(2)10-7/h6-7H,3-4H2,1-2H3
InChIKeyMJVNMKDGDPHNJA-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.07
Rot. Bonds3

About 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one

4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one (PubChem CID 67611031) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one
PubChem CID67611031
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one
SMILESCC(=O)CCC1OC(C)O1
InChIInChI=1S/C7H12O3/c1-5(8)3-4-7-9-6(2)10-7/h6-7H,3-4H2,1-2H3
InChIKeyMJVNMKDGDPHNJA-UHFFFAOYSA-N
XLogP1.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Pentanone, 5,5-diethoxy-
CID 536886
5,5-Dimethoxypentan-2-one
CID 11105498
5-Methoxymethoxy-2-pentanone
CID 22227320
5-Methoxy-5-propoxypentan-2-one
CID 87527403
5-Ethoxy-5-methoxypentan-2-one
CID 129170861
5-(1-Hydroxyethoxy)pentan-2-one
CID 139839210

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one (CID 67611031) is 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one is CC(=O)CCC1OC(C)O1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one?
The InChIKey is MJVNMKDGDPHNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(8)3-4-7-9-6(2)10-7/h6-7H,3-4H2,1-2H3.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one?
4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one has a molecular weight of 144.17 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one is sourced from PubChem (CID 67611031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).