8,8,9-trimethyldeca-3,5-diene-2,7-dione

C13H20O2 — CID 540322

IUPAC8,8,9-trimethyldeca-3,5-diene-2,7-dione
SMILESCC(=O)C=CC=CC(=O)C(C)(C)C(C)C
InChIInChI=1S/C13H20O2/c1-10(2)13(4,5)12(15)9-7-6-8-11(3)14/h6-10H,1-5H3
InChIKeyZKHZYORAVREEHU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.94
Rot. Bonds5

About 8,8,9-trimethyldeca-3,5-diene-2,7-dione

8,8,9-trimethyldeca-3,5-diene-2,7-dione (PubChem CID 540322) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 8,8,9-trimethyldeca-3,5-diene-2,7-dione.

Molecular Properties

Compound Name8,8,9-trimethyldeca-3,5-diene-2,7-dione
PubChem CID540322
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name8,8,9-trimethyldeca-3,5-diene-2,7-dione
SMILESCC(=O)C=CC=CC(=O)C(C)(C)C(C)C
InChIInChI=1S/C13H20O2/c1-10(2)13(4,5)12(15)9-7-6-8-11(3)14/h6-10H,1-5H3
InChIKeyZKHZYORAVREEHU-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-5,5,6-trimethylhept-2-en-4-one
CID 138709409
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(4E,6E,8E)-2,2,11-trimethyldodeca-4,6,8-trien-3-one
CID 58017756
6-oxohepta-2,4-dienal
CID 54295604
(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
CID 25195169
(E)-hex-3-ene-2,5-dione
CID 5363639
(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one
CID 89128735
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
(E)-2,3,3,4-tetramethylhex-4-enamide
CID 145224593
(4E,6E)-2,2-dimethylnona-4,6-dien-3-one
CID 88588845

Frequently Asked Questions

What is the IUPAC name of 8,8,9-trimethyldeca-3,5-diene-2,7-dione?
The IUPAC name of 8,8,9-trimethyldeca-3,5-diene-2,7-dione (CID 540322) is 8,8,9-trimethyldeca-3,5-diene-2,7-dione.
What is the SMILES notation for 8,8,9-trimethyldeca-3,5-diene-2,7-dione?
The canonical SMILES for 8,8,9-trimethyldeca-3,5-diene-2,7-dione is CC(=O)C=CC=CC(=O)C(C)(C)C(C)C.
What is the InChIKey of 8,8,9-trimethyldeca-3,5-diene-2,7-dione?
The InChIKey is ZKHZYORAVREEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)13(4,5)12(15)9-7-6-8-11(3)14/h6-10H,1-5H3.
What are the key properties of 8,8,9-trimethyldeca-3,5-diene-2,7-dione?
8,8,9-trimethyldeca-3,5-diene-2,7-dione has a molecular weight of 208.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9-trimethyldeca-3,5-diene-2,7-dione is sourced from PubChem (CID 540322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).