7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one

C11H16O3 — CID 10535881

IUPAC7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
SMILESCCCCC1=CC(=O)C2OCCOC12
InChIInChI=1S/C11H16O3/c1-2-3-4-8-7-9(12)11-10(8)13-5-6-14-11/h7,10-11H,2-6H2,1H3
InChIKeyLGHCCBGCXUWHGZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.47
Rot. Bonds3

About 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one

7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one (PubChem CID 10535881) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one.

Molecular Properties

Compound Name7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
PubChem CID10535881
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
SMILESCCCCC1=CC(=O)C2OCCOC12
InChIInChI=1S/C11H16O3/c1-2-3-4-8-7-9(12)11-10(8)13-5-6-14-11/h7,10-11H,2-6H2,1H3
InChIKeyLGHCCBGCXUWHGZ-UHFFFAOYSA-N
XLogP1.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-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

Diacetyldihydroterrein
CID 11746725
7-Pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
CID 10512551
InChI=1/C8H10O2/c9-7-5-10-8-4-2-1-3-6(7)8/h3,8H,1-2,4-5H
CID 10964582
Ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate
CID 54377501
6-hexyl-3,4-dimethyl-2H-pyran-5-one
CID 69345871
3-(1,4-Dioxan-2-yl)cyclohex-2-en-1-one
CID 91472547
(4E)-5-propyl-4-propylideneoxolan-3-one
CID 164054997
1-(6-methoxy-2,3,6,7-tetrahydro-1H-inden-5-yl)ethanone
CID 166703523
2-(Oxan-2-yl)cyclopent-2-en-1-one
CID 175854206
5-(Cyclohexen-1-yl)oxolan-3-one
CID 10773376
6-Pentyl-8-oxabicyclo[3.2.1]oct-6-EN-3-one
CID 13182340
Cyclohexen-1-yl(1,4-dioxan-2-yl)methanone
CID 62800073

Frequently Asked Questions

What is the IUPAC name of 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
The IUPAC name of 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one (CID 10535881) is 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one.
What is the SMILES notation for 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
The canonical SMILES for 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one is CCCCC1=CC(=O)C2OCCOC12.
What is the InChIKey of 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
The InChIKey is LGHCCBGCXUWHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-8-7-9(12)11-10(8)13-5-6-14-11/h7,10-11H,2-6H2,1H3.
What are the key properties of 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one is sourced from PubChem (CID 10535881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).