(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate

C10H12O3 — CID 175140701

IUPAC(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
SMILESCC(=O)OC1(C=O)CC2C=CC1C2
InChIInChI=1S/C10H12O3/c1-7(12)13-10(6-11)5-8-2-3-9(10)4-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyMSUOXAQHAQFBMJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds2

About (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate

(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate (PubChem CID 175140701) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate.

Molecular Properties

Compound Name(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
PubChem CID175140701
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
SMILESCC(=O)OC1(C=O)CC2C=CC1C2
InChIInChI=1S/C10H12O3/c1-7(12)13-10(6-11)5-8-2-3-9(10)4-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyMSUOXAQHAQFBMJ-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The IUPAC name of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate (CID 175140701) is (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate.
What is the SMILES notation for (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The canonical SMILES for (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate is CC(=O)OC1(C=O)CC2C=CC1C2.
What is the InChIKey of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The InChIKey is MSUOXAQHAQFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(12)13-10(6-11)5-8-2-3-9(10)4-8/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate is sourced from PubChem (CID 175140701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).