1,4-dioxane;propan-2-one

C7H14O3 — CID 22407776

IUPAC1,4-dioxane;propan-2-one
SMILESC1COCCO1.CC(C)=O
InChIInChI=1S/C4H8O2.C3H6O/c1-2-6-4-3-5-1;1-3(2)4/h1-4H2;1-2H3
InChIKeyRYPVUNGPPCYIDC-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.63
Rot. Bonds

About 1,4-dioxane;propan-2-one

1,4-dioxane;propan-2-one (PubChem CID 22407776) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,4-dioxane;propan-2-one.

Molecular Properties

Compound Name1,4-dioxane;propan-2-one
PubChem CID22407776
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name1,4-dioxane;propan-2-one
SMILESC1COCCO1.CC(C)=O
InChIInChI=1S/C4H8O2.C3H6O/c1-2-6-4-3-5-1;1-3(2)4/h1-4H2;1-2H3
InChIKeyRYPVUNGPPCYIDC-UHFFFAOYSA-N
XLogP0.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,4-dioxane;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolane;propan-2-one
CID 22559816
sodium;acetic acid;hydride;oxirane
CID 173167561
1,4-dioxane;oxalic acid
CID 160983598
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
oxolane;propan-2-ol;propan-2-one
CID 174956969
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
acetonitrile;oxolane;propan-2-one
CID 161478698
acetic acid;1,4,7,10,13,16-hexaoxacyclononadecan-18-ol
CID 71403215
1,4-dioxane
CID 161483686
oxolane;palladium(2+);diacetate
CID 173243487
oxirane;urea
CID 159502675

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;propan-2-one?
The IUPAC name of 1,4-dioxane;propan-2-one (CID 22407776) is 1,4-dioxane;propan-2-one.
What is the SMILES notation for 1,4-dioxane;propan-2-one?
The canonical SMILES for 1,4-dioxane;propan-2-one is C1COCCO1.CC(C)=O.
What is the InChIKey of 1,4-dioxane;propan-2-one?
The InChIKey is RYPVUNGPPCYIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O/c1-2-6-4-3-5-1;1-3(2)4/h1-4H2;1-2H3.
What are the key properties of 1,4-dioxane;propan-2-one?
1,4-dioxane;propan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;propan-2-one is sourced from PubChem (CID 22407776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).