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

C15H22O3 — CID 162980393

IUPAC5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
SMILESCC1=CC(=O)C(C(C)C)OCC(=O)C(C)=CCC1
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
InChIKeyYNCSESXCYGVXOG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.85
Rot. Bonds1

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

5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione (PubChem CID 162980393) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione.

Molecular Properties

Compound Name5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
PubChem CID162980393
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
SMILESCC1=CC(=O)C(C(C)C)OCC(=O)C(C)=CCC1
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
InChIKeyYNCSESXCYGVXOG-UHFFFAOYSA-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

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Related Compounds

(4Z,8Z,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 102394817
(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 162958131
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
CID 131886364
ethane;5-methylcyclohexa-1,5-dien-1-amine
CID 144692983
(5R)-3-methyl-5-propan-2-ylcyclopent-2-en-1-one
CID 130737248
6-(1-hydroxyethyl)-3-methylcyclohex-2-en-1-one
CID 130037393
(3E,7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
CID 10421548
5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 14219118
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
methyl (1R,2S,3S,8S,10E,14E,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
CID 177388000
3-ethyl-1-methylcyclohexa-1,3-diene
CID 91479514
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
The IUPAC name of 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione (CID 162980393) is 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione.
What is the SMILES notation for 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
The canonical SMILES for 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione is CC1=CC(=O)C(C(C)C)OCC(=O)C(C)=CCC1.
What is the InChIKey of 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
The InChIKey is YNCSESXCYGVXOG-UHFFFAOYSA-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.
What are the key properties of 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione?
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 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione is sourced from PubChem (CID 162980393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).