methane;undecane-3,9-dione

C15H36O2 — CID 158816586

IUPACmethane;undecane-3,9-dione
SMILESC.C.C.C.CCC(=O)CCCCCC(=O)CC
InChIInChI=1S/C11H20O2.4CH4/c1-3-10(12)8-6-5-7-9-11(13)4-2;;;;/h3-9H2,1-2H3;4*1H4
InChIKeyIVIRMKVOVHGAIT-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.44
Rot. Bonds8

About methane;undecane-3,9-dione

methane;undecane-3,9-dione (PubChem CID 158816586) has the molecular formula C15H36O2 and a molecular weight of 248.45 g/mol. Its IUPAC name is methane;undecane-3,9-dione.

Molecular Properties

Compound Namemethane;undecane-3,9-dione
PubChem CID158816586
Molecular FormulaC15H36O2
Molecular Weight248.45 g/mol
Exact Mass248.27
IUPAC Namemethane;undecane-3,9-dione
SMILESC.C.C.C.CCC(=O)CCCCCC(=O)CC
InChIInChI=1S/C11H20O2.4CH4/c1-3-10(12)8-6-5-7-9-11(13)4-2;;;;/h3-9H2,1-2H3;4*1H4
InChIKeyIVIRMKVOVHGAIT-UHFFFAOYSA-N
XLogP5.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.44
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

1-hydroxydodecane-2,10-dione
CID 158814981
tetracosane-3,13-dione
CID 143607999
9-oxoundecanoic acid
CID 5282986
decan-3-one;hydrochloride
CID 22446547
pentadecane-2,13-dione
CID 58143587
heptadecane-3,7,11,15-tetrone
CID 160942813
22-hydroxytricos-22-en-3-one
CID 170097377
pentadecane-2,7,13-trione
CID 154620463
14-aminotetradecan-3-one
CID 178176766
hexadecane-3,6-dione
CID 154449726
decan-4-one;heptan-3-one
CID 158463149
8-oxodecanal
CID 118225653

Frequently Asked Questions

What is the IUPAC name of methane;undecane-3,9-dione?
The IUPAC name of methane;undecane-3,9-dione (CID 158816586) is methane;undecane-3,9-dione.
What is the SMILES notation for methane;undecane-3,9-dione?
The canonical SMILES for methane;undecane-3,9-dione is C.C.C.C.CCC(=O)CCCCCC(=O)CC.
What is the InChIKey of methane;undecane-3,9-dione?
The InChIKey is IVIRMKVOVHGAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.4CH4/c1-3-10(12)8-6-5-7-9-11(13)4-2;;;;/h3-9H2,1-2H3;4*1H4.
What are the key properties of methane;undecane-3,9-dione?
methane;undecane-3,9-dione has a molecular weight of 248.45 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;undecane-3,9-dione is sourced from PubChem (CID 158816586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).