7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione

C26H52N2O4 — CID 123967487

IUPAC7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione
SMILESCC(=O)CCCCCCCCCCC(C)=O.CNCC(C)=O.CNCCCCCC(C)=O
InChIInChI=1S/C14H26O2.C8H17NO.C4H9NO/c1-13(15)11-9-7-5-3-4-6-8-10-12-14(2)16;1-8(10)6-4-3-5-7-9-2;1-4(6)3-5-2/h3-12H2,1-2H3;9H,3-7H2,1-2H3;5H,3H2,1-2H3
InChIKeyBTDVRTMLWXMHCJ-UHFFFAOYSA-N
MW456.71 g/mol
LogP5.22
Rot. Bonds19

About 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione

7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione (PubChem CID 123967487) has the molecular formula C26H52N2O4 and a molecular weight of 456.71 g/mol. Its IUPAC name is 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione.

Molecular Properties

Compound Name7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione
PubChem CID123967487
Molecular FormulaC26H52N2O4
Molecular Weight456.71 g/mol
Exact Mass456.39
IUPAC Name7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione
SMILESCC(=O)CCCCCCCCCCC(C)=O.CNCC(C)=O.CNCCCCCC(C)=O
InChIInChI=1S/C14H26O2.C8H17NO.C4H9NO/c1-13(15)11-9-7-5-3-4-6-8-10-12-14(2)16;1-8(10)6-4-3-5-7-9-2;1-4(6)3-5-2/h3-12H2,1-2H3;9H,3-7H2,1-2H3;5H,3H2,1-2H3
InChIKeyBTDVRTMLWXMHCJ-UHFFFAOYSA-N
XLogP5.22
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
methane;12-(methylamino)dodecan-2-one;propane
CID 158218512
ethane;10-(methylamino)decan-2-one;molecular hydrogen
CID 164864463
ethane;4-(methylamino)-N-(6-oxoheptyl)butanamide
CID 177339122
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
CID 160861105
6-(methylamino)hexanoic acid
CID 4989372
8-(hydroxyamino)octan-2-one
CID 89395522
N-(hydroxymethyl)-6-(methylamino)-N-(6-oxoheptyl)hexanamide
CID 20645752
N-methyl-11-(methylamino)undecanamide
CID 59809097

Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione?
The IUPAC name of 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione (CID 123967487) is 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione.
What is the SMILES notation for 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione?
The canonical SMILES for 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione is CC(=O)CCCCCCCCCCC(C)=O.CNCC(C)=O.CNCCCCCC(C)=O.
What is the InChIKey of 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione?
The InChIKey is BTDVRTMLWXMHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C8H17NO.C4H9NO/c1-13(15)11-9-7-5-3-4-6-8-10-12-14(2)16;1-8(10)6-4-3-5-7-9-2;1-4(6)3-5-2/h3-12H2,1-2H3;9H,3-7H2,1-2H3;5H,3H2,1-2H3.
What are the key properties of 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione?
7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione has a molecular weight of 456.71 g/mol, XLogP of 5.22, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)heptan-2-one;1-(methylamino)propan-2-one;tetradecane-2,13-dione is sourced from PubChem (CID 123967487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).