ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C15H24O4 — CID 134974869

IUPACethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCCCO[C@@H]1C[C@H]2CC(=O)C(C(=O)OCC)[C@H]2C1
InChIInChI=1S/C15H24O4/c1-3-5-6-19-11-7-10-8-13(16)14(12(10)9-11)15(17)18-4-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-,14?/m0/s1
InChIKeyGIWBZMNHCOXYSW-JACPFSORSA-N
MW268.35 g/mol
LogP2.35
Rot. Bonds6

About ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 134974869) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID134974869
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCCCO[C@@H]1C[C@H]2CC(=O)C(C(=O)OCC)[C@H]2C1
InChIInChI=1S/C15H24O4/c1-3-5-6-19-11-7-10-8-13(16)14(12(10)9-11)15(17)18-4-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-,14?/m0/s1
InChIKeyGIWBZMNHCOXYSW-JACPFSORSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 134974869) is ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is CCCCO[C@@H]1C[C@H]2CC(=O)C(C(=O)OCC)[C@H]2C1.
What is the InChIKey of ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is GIWBZMNHCOXYSW-JACPFSORSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-5-6-19-11-7-10-8-13(16)14(12(10)9-11)15(17)18-4-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-,14?/m0/s1.
What are the key properties of ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 134974869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).