3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one

C31H50O10 — CID 159993425

IUPAC3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one
SMILESCC1CC(=O)C1.CC1CCOC1=O.CCC1CC(=O)C1.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C6H10O2.C6H10O.2C5H8O2.C5H8O.C4H6O2/c7-6-4-2-1-3-5-8-6;1-2-5-3-6(7)4-5;1-4-2-3-7-5(4)6;6-5-3-1-2-4-7-5;1-4-2-5(6)3-4;5-4-2-1-3-6-4/h1-5H2;5H,2-4H2,1H3;4H,2-3H2,1H3;1-4H2;4H,2-3H2,1H3;1-3H2
InChIKeyOHFVWEFZELCRQM-UHFFFAOYSA-N
MW582.73 g/mol
LogP5.07
Rot. Bonds1

About 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one

3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one (PubChem CID 159993425) has the molecular formula C31H50O10 and a molecular weight of 582.73 g/mol. Its IUPAC name is 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one.

Molecular Properties

Compound Name3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one
PubChem CID159993425
Molecular FormulaC31H50O10
Molecular Weight582.73 g/mol
Exact Mass582.34
IUPAC Name3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one
SMILESCC1CC(=O)C1.CC1CCOC1=O.CCC1CC(=O)C1.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C6H10O2.C6H10O.2C5H8O2.C5H8O.C4H6O2/c7-6-4-2-1-3-5-8-6;1-2-5-3-6(7)4-5;1-4-2-3-7-5(4)6;6-5-3-1-2-4-7-5;1-4-2-5(6)3-4;5-4-2-1-3-6-4/h1-5H2;5H,2-4H2,1H3;4H,2-3H2,1H3;1-4H2;4H,2-3H2,1H3;1-3H2
InChIKeyOHFVWEFZELCRQM-UHFFFAOYSA-N
XLogP5.07
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-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

6-methyl-1,4-dioxacycloheptadecane-5,17-dione
CID 19702284
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
oxolan-2-one;propane
CID 91446607
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
5-ethyloxepan-2-one
CID 11446392
ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one
CID 142211982
(3R)-3-methyloxan-2-one
CID 11804714
cycloheptanone;cyclohexanone;cyclooctanone;cyclopentanone;3-ethylcyclopentan-1-one;3-methylcyclopentan-1-one
CID 158392775
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
9-methyl-1,8-dioxacyclohexadecane-2,7-dione
CID 67348621

Frequently Asked Questions

What is the IUPAC name of 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one?
The IUPAC name of 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one (CID 159993425) is 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one.
What is the SMILES notation for 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one?
The canonical SMILES for 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one is CC1CC(=O)C1.CC1CCOC1=O.CCC1CC(=O)C1.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1.
What is the InChIKey of 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one?
The InChIKey is OHFVWEFZELCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C6H10O.2C5H8O2.C5H8O.C4H6O2/c7-6-4-2-1-3-5-8-6;1-2-5-3-6(7)4-5;1-4-2-3-7-5(4)6;6-5-3-1-2-4-7-5;1-4-2-5(6)3-4;5-4-2-1-3-6-4/h1-5H2;5H,2-4H2,1H3;4H,2-3H2,1H3;1-4H2;4H,2-3H2,1H3;1-3H2.
What are the key properties of 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one?
3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one has a molecular weight of 582.73 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one is sourced from PubChem (CID 159993425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).