2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

C10H12O2 — CID 130721025

IUPAC2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC#CCC1(C=O)CC2CCC1O2
InChIInChI=1S/C10H12O2/c1-2-5-10(7-11)6-8-3-4-9(10)12-8/h1,7-9H,3-6H2
InChIKeyRXSZFSBUQKNQDF-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.15
Rot. Bonds2

About 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 130721025) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID130721025
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC#CCC1(C=O)CC2CCC1O2
InChIInChI=1S/C10H12O2/c1-2-5-10(7-11)6-8-3-4-9(10)12-8/h1,7-9H,3-6H2
InChIKeyRXSZFSBUQKNQDF-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (CID 130721025) is 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is C#CCC1(C=O)CC2CCC1O2.
What is the InChIKey of 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is RXSZFSBUQKNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-5-10(7-11)6-8-3-4-9(10)12-8/h1,7-9H,3-6H2.
What are the key properties of 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 164.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 130721025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).