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

C11H14O2 — CID 130631979

IUPAC2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC#CCC1(C=O)CC2CCC1O2
InChIInChI=1S/C11H14O2/c1-2-3-6-11(8-12)7-9-4-5-10(11)13-9/h8-10H,4-7H2,1H3
InChIKeyRSXSMRKGASUKFP-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.54
Rot. Bonds2

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

2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 130631979) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID130631979
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC#CCC1(C=O)CC2CCC1O2
InChIInChI=1S/C11H14O2/c1-2-3-6-11(8-12)7-9-4-5-10(11)13-9/h8-10H,4-7H2,1H3
InChIKeyRSXSMRKGASUKFP-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.54
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-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (CID 130631979) is 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is CC#CCC1(C=O)CC2CCC1O2.
What is the InChIKey of 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is RSXSMRKGASUKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-6-11(8-12)7-9-4-5-10(11)13-9/h8-10H,4-7H2,1H3.
What are the key properties of 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 130631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).