methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate

C10H12O3 — CID 102368825

IUPACmethyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CC2C1
InChIInChI=1S/C10H12O3/c1-13-10(12)8-2-6-4-9(11)5-7(6)3-8/h4,7-8H,2-3,5H2,1H3
InChIKeyCSGMPZGOSJDYIG-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate

methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 102368825) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID102368825
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CC2C1
InChIInChI=1S/C10H12O3/c1-13-10(12)8-2-6-4-9(11)5-7(6)3-8/h4,7-8H,2-3,5H2,1H3
InChIKeyCSGMPZGOSJDYIG-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate (CID 102368825) is methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate is COC(=O)C1CC2=CC(=O)CC2C1.
What is the InChIKey of methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is CSGMPZGOSJDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(12)8-2-6-4-9(11)5-7(6)3-8/h4,7-8H,2-3,5H2,1H3.
What are the key properties of methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate?
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 102368825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).