(5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione

C14H20O3 — CID 102144601

IUPAC(5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione
SMILESCCCC[C@H]1C(=O)C(C)=C(C)[C@@]12CCC(=O)O2
InChIInChI=1S/C14H20O3/c1-4-5-6-11-13(16)9(2)10(3)14(11)8-7-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyQJDOLYBYQQTQAW-FZMZJTMJSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds3

About (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione

(5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione (PubChem CID 102144601) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione.

Molecular Properties

Compound Name(5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione
PubChem CID102144601
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione
SMILESCCCC[C@H]1C(=O)C(C)=C(C)[C@@]12CCC(=O)O2
InChIInChI=1S/C14H20O3/c1-4-5-6-11-13(16)9(2)10(3)14(11)8-7-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyQJDOLYBYQQTQAW-FZMZJTMJSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione?
The IUPAC name of (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione (CID 102144601) is (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione.
What is the SMILES notation for (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione?
The canonical SMILES for (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione is CCCC[C@H]1C(=O)C(C)=C(C)[C@@]12CCC(=O)O2.
What is the InChIKey of (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione?
The InChIKey is QJDOLYBYQQTQAW-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-11-13(16)9(2)10(3)14(11)8-7-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione?
(5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione has a molecular weight of 236.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-butyl-8,9-dimethyl-1-oxaspiro[4.4]non-8-ene-2,7-dione is sourced from PubChem (CID 102144601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).