2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene

C11H12O — CID 102380969

IUPAC2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESC#CCOCC1=CC2C=CC1C2
InChIInChI=1S/C11H12O/c1-2-5-12-8-11-7-9-3-4-10(11)6-9/h1,3-4,7,9-10H,5-6,8H2
InChIKeyLWEJMODKDCCOHZ-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.77
Rot. Bonds3

About 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene

2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 102380969) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID102380969
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESC#CCOCC1=CC2C=CC1C2
InChIInChI=1S/C11H12O/c1-2-5-12-8-11-7-9-3-4-10(11)6-9/h1,3-4,7,9-10H,5-6,8H2
InChIKeyLWEJMODKDCCOHZ-UHFFFAOYSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene (CID 102380969) is 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene is C#CCOCC1=CC2C=CC1C2.
What is the InChIKey of 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is LWEJMODKDCCOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-2-5-12-8-11-7-9-3-4-10(11)6-9/h1,3-4,7,9-10H,5-6,8H2.
What are the key properties of 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 160.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 102380969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).