[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate

C15H22O4 — CID 162985594

IUPAC[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C(=O)/C(C)=C/C(C)(C)[C@@H](C)C1
InChIInChI=1S/C15H22O4/c1-9-8-15(4,5)10(2)6-12(19-11(3)16)7-13(17)14(9)18/h8,10,12H,6-7H2,1-5H3/b9-8+/t10-,12-/m0/s1
InChIKeyFKOLFUVSOBNFGV-BNWGVOOPSA-N
MW266.34 g/mol
LogP2.46
Rot. Bonds1

About [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate

[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate (PubChem CID 162985594) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
PubChem CID162985594
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C(=O)/C(C)=C/C(C)(C)[C@@H](C)C1
InChIInChI=1S/C15H22O4/c1-9-8-15(4,5)10(2)6-12(19-11(3)16)7-13(17)14(9)18/h8,10,12H,6-7H2,1-5H3/b9-8+/t10-,12-/m0/s1
InChIKeyFKOLFUVSOBNFGV-BNWGVOOPSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate with MolForge

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Related Compounds

[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
CID 101183203
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
CID 101183204
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
CID 101183205
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
Cooliatin
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(4E)-12-deoxydihydrokromycin
CID 132576881
(4Z)-12-deoxydihydrokromycin
CID 132576882
[5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate
CID 138980734
diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate
CID 162405014
(6R,7aR,8S)-6,7a,8-trimethyl-2,5,6,8,9,10-hexahydro-1H-4-benzoxonine-3,7-dione
CID 168327885
(3R,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione
CID 172014657
3-Cyclohexen-2-on-1-carboxylic acid, 1-methyl-3-(tetrahydrofuran-2-on-4-yl)methyl, methyl ester
CID 604894

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
The IUPAC name of [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate (CID 162985594) is [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate.
What is the SMILES notation for [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
The canonical SMILES for [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate is CC(=O)O[C@@H]1CC(=O)C(=O)/C(C)=C/C(C)(C)[C@@H](C)C1.
What is the InChIKey of [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
The InChIKey is FKOLFUVSOBNFGV-BNWGVOOPSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-8-15(4,5)10(2)6-12(19-11(3)16)7-13(17)14(9)18/h8,10,12H,6-7H2,1-5H3/b9-8+/t10-,12-/m0/s1.
What are the key properties of [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate has a molecular weight of 266.34 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate is sourced from PubChem (CID 162985594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).