1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone

C10H14O2 — CID 12671102

IUPAC1-(2-methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESCC(=O)C1(CC2CC1C=C2)OC
InChIInChI=1S/C10H14O2/c1-7(11)10(12-2)6-8-3-4-9(10)5-8/h3-4,8-9H,5-6H2,1-2H3
InChIKeyAVGLNRFAXPKFGJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.90
Rot. Bonds2

About 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone

1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone (PubChem CID 12671102) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(2-methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone.

Molecular Properties

Compound Name1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
PubChem CID12671102
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(2-methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESCC(=O)C1(CC2CC1C=C2)OC
InChIInChI=1S/C10H14O2/c1-7(11)10(12-2)6-8-3-4-9(10)5-8/h3-4,8-9H,5-6H2,1-2H3
InChIKeyAVGLNRFAXPKFGJ-UHFFFAOYSA-N
XLogP0.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity244

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.90
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

1-[1-Methoxy-3,3-dimethyl-2-(3-methylbuta-1,3-dienyl)cyclopentyl]ethanone
CID 5375296
CID 606240
CID 606240
Spiro[bicyclo[2.2.1]hept-2-ene-5,5'-oxolane]-3'-one
CID 164728076
(2-Formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 175140701
(3R,3aR,6aS)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 10559000
(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 10583186
(1R,2S,5R,6S)-4-methoxy-4-methyltricyclo[4.2.1.02,5]non-7-en-3-one
CID 12229567
2-Methoxybicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 14265536
3-Methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 85185549
3-Methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 85194969
1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101012303
[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium
CID 101344795

Frequently Asked Questions

What is the IUPAC name of 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The IUPAC name of 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone (CID 12671102) is 1-(2-methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone.
What is the SMILES notation for 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The canonical SMILES for 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone is CC(=O)C1(CC2CC1C=C2)OC.
What is the InChIKey of 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The InChIKey is AVGLNRFAXPKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)10(12-2)6-8-3-4-9(10)5-8/h3-4,8-9H,5-6H2,1-2H3.
What are the key properties of 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone has a molecular weight of 166.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone is sourced from PubChem (CID 12671102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).