4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C12H14O2 — CID 166475516

IUPAC4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOCC1=CC2C3C=CC(C3)C2C1=O
InChIInChI=1S/C12H14O2/c1-14-6-9-5-10-7-2-3-8(4-7)11(10)12(9)13/h2-3,5,7-8,10-11H,4,6H2,1H3
InChIKeyOLEOHELJBFHOTM-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.58
Rot. Bonds2

About 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 166475516) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID166475516
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOCC1=CC2C3C=CC(C3)C2C1=O
InChIInChI=1S/C12H14O2/c1-14-6-9-5-10-7-2-3-8(4-7)11(10)12(9)13/h2-3,5,7-8,10-11H,4,6H2,1H3
InChIKeyOLEOHELJBFHOTM-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738
(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one
CID 11964248
1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 101153119
(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
CID 101153120
ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 102191660
4,9-Dicarbomethoxytricyclo[5,2,1,02,6]deca-3,8-diene
CID 129680703
methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
CID 134960739
CID 135045829
CID 135045829
(1R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 138976285
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
Dimethyl tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
CID 296888
dimethyl (1S,2S,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3,4-dicarboxylate
CID 17755773

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 166475516) is 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COCC1=CC2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is OLEOHELJBFHOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-14-6-9-5-10-7-2-3-8(4-7)11(10)12(9)13/h2-3,5,7-8,10-11H,4,6H2,1H3.
What are the key properties of 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 190.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 166475516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).