(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione

C15H22O3 — CID 10106162

IUPAC(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
SMILESC/C1=C\C(=O)C(C(C)C)OCC(=O)/C(C)=C/CC1
InChIInChI=1S/C15H22O3/c1-10(2)15-13(16)8-11(3)6-5-7-12(4)14(17)9-18-15/h7-8,10,15H,5-6,9H2,1-4H3/b11-8+,12-7+
InChIKeyYNCSESXCYGVXOG-NFLJZBCPSA-N
MW250.34 g/mol
LogP2.85
Rot. Bonds1

About (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione

(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione (PubChem CID 10106162) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione.

Molecular Properties

Compound Name(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
PubChem CID10106162
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
SMILESC/C1=C\C(=O)C(C(C)C)OCC(=O)/C(C)=C/CC1
InChIInChI=1S/C15H22O3/c1-10(2)15-13(16)8-11(3)6-5-7-12(4)14(17)9-18-15/h7-8,10,15H,5-6,9H2,1-4H3/b11-8+,12-7+
InChIKeyYNCSESXCYGVXOG-NFLJZBCPSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione with MolForge

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Related Compounds

(2R,4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 163195494
2-Isopropyl-3-methoxy-5-methylbenzo-1,4-quinone
CID 642460
1-(3,3-Dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
CID 130027980
1-(3,4-Dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one
CID 71377803
(4E)-2-ethoxy-4-methylhepta-1,4-dien-3-one
CID 92034106
7-Acetoxyl-4,6-dimethyl-4-nonen-3-one
CID 129775893
(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one
CID 134879313
(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one
CID 134895517
5-Ethoxy-2,5-dimethylcyclopent-2-en-1-one
CID 135014431
(5S)-5-ethoxy-2,5-dimethylcyclopent-2-en-1-one
CID 135014768
2,5-Cyclohexadiene-1,4-dione, 3-methoxy-2-methyl-5-(1-methylethyl)-
CID 592174
[(E,3S)-2,8-dimethyl-4,7-dioxonon-5-en-3-yl] acetate
CID 60119453

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
The IUPAC name of (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione (CID 10106162) is (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione.
What is the SMILES notation for (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
The canonical SMILES for (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione is C/C1=C\C(=O)C(C(C)C)OCC(=O)/C(C)=C/CC1.
What is the InChIKey of (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
The InChIKey is YNCSESXCYGVXOG-NFLJZBCPSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)15-13(16)8-11(3)6-5-7-12(4)14(17)9-18-15/h7-8,10,15H,5-6,9H2,1-4H3/b11-8+,12-7+.
What are the key properties of (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione has a molecular weight of 250.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione is sourced from PubChem (CID 10106162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).