ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

C13H18O3 — CID 46845924

IUPACethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCCOC(=O)C12CCCC1=C(C(C)=O)CC2
InChIInChI=1S/C13H18O3/c1-3-16-12(15)13-7-4-5-11(13)10(6-8-13)9(2)14/h3-8H2,1-2H3
InChIKeyQNCDQJQPDAFFRH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds3

About ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 46845924) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID46845924
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCCOC(=O)C12CCCC1=C(C(C)=O)CC2
InChIInChI=1S/C13H18O3/c1-3-16-12(15)13-7-4-5-11(13)10(6-8-13)9(2)14/h3-8H2,1-2H3
InChIKeyQNCDQJQPDAFFRH-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (CID 46845924) is ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is CCOC(=O)C12CCCC1=C(C(C)=O)CC2.
What is the InChIKey of ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is QNCDQJQPDAFFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-16-12(15)13-7-4-5-11(13)10(6-8-13)9(2)14/h3-8H2,1-2H3.
What are the key properties of ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 46845924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).