methane;12-(methylamino)dodecan-2-one;propane

C42H131NO — CID 158218512

IUPACmethane;12-(methylamino)dodecan-2-one;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC.CCC.CCC.CNCCCCCCCCCCC(C)=O
InChIInChI=1S/C13H27NO.3C3H8.20CH4/c1-13(15)11-9-7-5-3-4-6-8-10-12-14-2;3*1-3-2;;;;;;;;;;;;;;;;;;;;/h14H,3-12H2,1-2H3;3*3H2,1-2H3;20*1H4
InChIKeyGCYNYYYVZSRAJH-UHFFFAOYSA-N
MW666.52 g/mol
LogP20.28
Rot. Bonds11

About methane;12-(methylamino)dodecan-2-one;propane

methane;12-(methylamino)dodecan-2-one;propane (PubChem CID 158218512) has the molecular formula C42H131NO and a molecular weight of 666.52 g/mol. Its IUPAC name is methane;12-(methylamino)dodecan-2-one;propane.

Molecular Properties

Compound Namemethane;12-(methylamino)dodecan-2-one;propane
PubChem CID158218512
Molecular FormulaC42H131NO
Molecular Weight666.52 g/mol
Exact Mass666.02
IUPAC Namemethane;12-(methylamino)dodecan-2-one;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC.CCC.CCC.CNCCCCCCCCCCC(C)=O
InChIInChI=1S/C13H27NO.3C3H8.20CH4/c1-13(15)11-9-7-5-3-4-6-8-10-12-14-2;3*1-3-2;;;;;;;;;;;;;;;;;;;;/h14H,3-12H2,1-2H3;3*3H2,1-2H3;20*1H4
InChIKeyGCYNYYYVZSRAJH-UHFFFAOYSA-N
XLogP20.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.52
LogP ≤ 520.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-(methylamino)tridecan-2-one
CID 23382037
ethane;7-(methylamino)heptan-2-one
CID 176694896
ethane;10-(methylamino)decan-2-one;molecular hydrogen
CID 164864463
7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione
CID 123967487
ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
CID 160861105
ethane;4-(methylamino)-N-(6-oxoheptyl)butanamide
CID 177339122
8-(ethylamino)octan-2-one
CID 170584616
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
N-methylpropan-1-amine;6-oxoheptanamide
CID 142298315
6-(methylamino)hexanoic acid
CID 4989372
8-(hydroxyamino)octan-2-one
CID 89395522

Frequently Asked Questions

What is the IUPAC name of methane;12-(methylamino)dodecan-2-one;propane?
The IUPAC name of methane;12-(methylamino)dodecan-2-one;propane (CID 158218512) is methane;12-(methylamino)dodecan-2-one;propane.
What is the SMILES notation for methane;12-(methylamino)dodecan-2-one;propane?
The canonical SMILES for methane;12-(methylamino)dodecan-2-one;propane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC.CCC.CCC.CNCCCCCCCCCCC(C)=O.
What is the InChIKey of methane;12-(methylamino)dodecan-2-one;propane?
The InChIKey is GCYNYYYVZSRAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO.3C3H8.20CH4/c1-13(15)11-9-7-5-3-4-6-8-10-12-14-2;3*1-3-2;;;;;;;;;;;;;;;;;;;;/h14H,3-12H2,1-2H3;3*3H2,1-2H3;20*1H4.
What are the key properties of methane;12-(methylamino)dodecan-2-one;propane?
methane;12-(methylamino)dodecan-2-one;propane has a molecular weight of 666.52 g/mol, XLogP of 20.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;12-(methylamino)dodecan-2-one;propane is sourced from PubChem (CID 158218512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).