6-methyloxan-2-one;oxepan-2-one

C12H20O4 — CID 167589650

IUPAC6-methyloxan-2-one;oxepan-2-one
SMILESCC1CCCC(=O)O1.O=C1CCCCCO1
InChIInChI=1S/2C6H10O2/c1-5-3-2-4-6(7)8-5;7-6-4-2-1-3-5-8-6/h5H,2-4H2,1H3;1-5H2
InChIKeyIGOPHMFULBRULS-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.21
Rot. Bonds

About 6-methyloxan-2-one;oxepan-2-one

6-methyloxan-2-one;oxepan-2-one (PubChem CID 167589650) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-methyloxan-2-one;oxepan-2-one.

Molecular Properties

Compound Name6-methyloxan-2-one;oxepan-2-one
PubChem CID167589650
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-methyloxan-2-one;oxepan-2-one
SMILESCC1CCCC(=O)O1.O=C1CCCCCO1
InChIInChI=1S/2C6H10O2/c1-5-3-2-4-6(7)8-5;7-6-4-2-1-3-5-8-6/h5H,2-4H2,1H3;1-5H2
InChIKeyIGOPHMFULBRULS-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-methyl-1,8-dioxacyclohexadecane-2,7-dione
CID 67348621
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
6-methyloxan-2-one
CID 160564586
6-methyloxan-2-one;5-methyloxolan-2-one
CID 142135496
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
2-methyl-1,4-dioxacyclooctadecane-5,18-dione
CID 18006200
(2R)-2-methyl-1,4-dioxacyclotetradecane-5,14-dione
CID 7075077
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471

Frequently Asked Questions

What is the IUPAC name of 6-methyloxan-2-one;oxepan-2-one?
The IUPAC name of 6-methyloxan-2-one;oxepan-2-one (CID 167589650) is 6-methyloxan-2-one;oxepan-2-one.
What is the SMILES notation for 6-methyloxan-2-one;oxepan-2-one?
The canonical SMILES for 6-methyloxan-2-one;oxepan-2-one is CC1CCCC(=O)O1.O=C1CCCCCO1.
What is the InChIKey of 6-methyloxan-2-one;oxepan-2-one?
The InChIKey is IGOPHMFULBRULS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O2/c1-5-3-2-4-6(7)8-5;7-6-4-2-1-3-5-8-6/h5H,2-4H2,1H3;1-5H2.
What are the key properties of 6-methyloxan-2-one;oxepan-2-one?
6-methyloxan-2-one;oxepan-2-one has a molecular weight of 228.29 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloxan-2-one;oxepan-2-one is sourced from PubChem (CID 167589650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).