4-methyl-7-oxabicyclo[2.2.1]heptan-2-one

C7H10O2 — CID 72814695

IUPAC4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(O1)C(=O)C2
InChIInChI=1S/C7H10O2/c1-7-3-2-6(9-7)5(8)4-7/h6H,2-4H2,1H3
InChIKeyVJMALISAQJXDLL-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.90
Rot. Bonds

About 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one

4-methyl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 72814695) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID72814695
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(O1)C(=O)C2
InChIInChI=1S/C7H10O2/c1-7-3-2-6(9-7)5(8)4-7/h6H,2-4H2,1H3
InChIKeyVJMALISAQJXDLL-UHFFFAOYSA-N
XLogP0.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32S,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 162800785
(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135941165
(1R,4R,6S,9S,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135921122
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 11423597
ethane;1-methyl-7-oxabicyclo[2.2.1]heptane
CID 142533479
(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
CID 124563688
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
(1R,5S)-5-methyl-8-oxabicyclo[3.2.1]octan-6-one
CID 134872680
methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
CID 15478702
2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
CID 12664449
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CID 10821251

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one (CID 72814695) is 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one is CC12CCC(O1)C(=O)C2.
What is the InChIKey of 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is VJMALISAQJXDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7-3-2-6(9-7)5(8)4-7/h6H,2-4H2,1H3.
What are the key properties of 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
4-methyl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 126.16 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 72814695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).