methane;5-methyloxan-2-one;4-methyloxolan-2-one

C12H22O4 — CID 160997869

IUPACmethane;5-methyloxan-2-one;4-methyloxolan-2-one
SMILESC.CC1CCC(=O)OC1.CC1COC(=O)C1
InChIInChI=1S/C6H10O2.C5H8O2.CH4/c1-5-2-3-6(7)8-4-5;1-4-2-5(6)7-3-4;/h5H,2-4H2,1H3;4H,2-3H2,1H3;1H4
InChIKeyTVMGBPZXDAQKGW-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds

About methane;5-methyloxan-2-one;4-methyloxolan-2-one

methane;5-methyloxan-2-one;4-methyloxolan-2-one (PubChem CID 160997869) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methane;5-methyloxan-2-one;4-methyloxolan-2-one.

Molecular Properties

Compound Namemethane;5-methyloxan-2-one;4-methyloxolan-2-one
PubChem CID160997869
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethane;5-methyloxan-2-one;4-methyloxolan-2-one
SMILESC.CC1CCC(=O)OC1.CC1COC(=O)C1
InChIInChI=1S/C6H10O2.C5H8O2.CH4/c1-5-2-3-6(7)8-4-5;1-4-2-5(6)7-3-4;/h5H,2-4H2,1H3;4H,2-3H2,1H3;1H4
InChIKeyTVMGBPZXDAQKGW-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
(6S)-6-methyloxepan-2-one
CID 14866717
(5R)-5-methyloxepan-2-one
CID 11434959
ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one
CID 142211982
(23Z)-32-methyl-1-oxacyclotritriacont-23-en-2-one
CID 171118973
4,4-dimethyloxan-2-one;4-methyloxolan-2-one
CID 142966420
35-methyl-1-oxacyclohexatriacont-28-en-2-one
CID 154573541
(25Z)-32-methyl-1-oxacyclotritriacont-25-en-2-one
CID 171118974
6-methyl-3-methylideneoxepan-2-one
CID 59460121
(13R)-9,9-difluoro-13-methyl-oxacyclotetradecan-2-one
CID 132556996
(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
CID 45096478

Frequently Asked Questions

What is the IUPAC name of methane;5-methyloxan-2-one;4-methyloxolan-2-one?
The IUPAC name of methane;5-methyloxan-2-one;4-methyloxolan-2-one (CID 160997869) is methane;5-methyloxan-2-one;4-methyloxolan-2-one.
What is the SMILES notation for methane;5-methyloxan-2-one;4-methyloxolan-2-one?
The canonical SMILES for methane;5-methyloxan-2-one;4-methyloxolan-2-one is C.CC1CCC(=O)OC1.CC1COC(=O)C1.
What is the InChIKey of methane;5-methyloxan-2-one;4-methyloxolan-2-one?
The InChIKey is TVMGBPZXDAQKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H8O2.CH4/c1-5-2-3-6(7)8-4-5;1-4-2-5(6)7-3-4;/h5H,2-4H2,1H3;4H,2-3H2,1H3;1H4.
What are the key properties of methane;5-methyloxan-2-one;4-methyloxolan-2-one?
methane;5-methyloxan-2-one;4-methyloxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyloxan-2-one;4-methyloxolan-2-one is sourced from PubChem (CID 160997869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).