9-methylundecane-2,8-dione

C12H22O2 — CID 178033213

IUPAC9-methylundecane-2,8-dione
SMILESCCC(C)C(=O)CCCCCC(C)=O
InChIInChI=1S/C12H22O2/c1-4-10(2)12(14)9-7-5-6-8-11(3)13/h10H,4-9H2,1-3H3
InChIKeyGQMQYLBXFCDVOB-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.14
Rot. Bonds8

About 9-methylundecane-2,8-dione

9-methylundecane-2,8-dione (PubChem CID 178033213) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 9-methylundecane-2,8-dione.

Molecular Properties

Compound Name9-methylundecane-2,8-dione
PubChem CID178033213
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name9-methylundecane-2,8-dione
SMILESCCC(C)C(=O)CCCCCC(C)=O
InChIInChI=1S/C12H22O2/c1-4-10(2)12(14)9-7-5-6-8-11(3)13/h10H,4-9H2,1-3H3
InChIKeyGQMQYLBXFCDVOB-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 138498522
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CID 121216549
11-amino-3-methylundecan-4-one
CID 176580818
14-methylpentadecane-2,13-dione
CID 88544438
5-methyltridecane-2,6-dione
CID 13130352
15-(dimethylamino)-3-methylpentadecan-4-one
CID 143840613
7-methyldecane-2,6-dione
CID 14545114
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
1-(4-ethylpiperazin-1-yl)-9-methylundecane-1,8-dione
CID 178063204
(5S)-5-methylheptane-2,4-dione
CID 59270261
15-methyltriacontane-14,17-dione
CID 57233805

Frequently Asked Questions

What is the IUPAC name of 9-methylundecane-2,8-dione?
The IUPAC name of 9-methylundecane-2,8-dione (CID 178033213) is 9-methylundecane-2,8-dione.
What is the SMILES notation for 9-methylundecane-2,8-dione?
The canonical SMILES for 9-methylundecane-2,8-dione is CCC(C)C(=O)CCCCCC(C)=O.
What is the InChIKey of 9-methylundecane-2,8-dione?
The InChIKey is GQMQYLBXFCDVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-10(2)12(14)9-7-5-6-8-11(3)13/h10H,4-9H2,1-3H3.
What are the key properties of 9-methylundecane-2,8-dione?
9-methylundecane-2,8-dione has a molecular weight of 198.31 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylundecane-2,8-dione is sourced from PubChem (CID 178033213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).