5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene

C9H14O — CID 18400387

IUPAC5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCOCC1CC2C=CC1C2
InChIInChI=1S/C9H14O/c1-10-6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyPWRLJYUETHNNFL-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.85
Rot. Bonds2

About 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene

5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 18400387) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID18400387
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCOCC1CC2C=CC1C2
InChIInChI=1S/C9H14O/c1-10-6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyPWRLJYUETHNNFL-UHFFFAOYSA-N
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 18400387) is 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene is COCC1CC2C=CC1C2.
What is the InChIKey of 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is PWRLJYUETHNNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-10-6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 138.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 18400387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).