bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane

C47H99N3O5 — CID 163708383

IUPACbis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane
SMILESCCC.CCC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CC[C@@H](CCCCNC)C(C)=O.CC[C@@H](CCCCNC)C(C)=O.CC[C@@H](CCCCNC)C(C)=O
InChIInChI=1S/3C10H21NO.2C7H14O.C3H8/c3*1-4-10(9(2)12)7-5-6-8-11-3;2*1-5-6(8)7(2,3)4;1-3-2/h3*10-11H,4-8H2,1-3H3;2*5H2,1-4H3;3H2,1-2H3/t3*10-;;;/m000.../s1
InChIKeyKHBIWDXRLVFLQE-ZSJLUMTQSA-N
MW786.32 g/mol
LogP11.41
Rot. Bonds23

About bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane

bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane (PubChem CID 163708383) has the molecular formula C47H99N3O5 and a molecular weight of 786.32 g/mol. Its IUPAC name is bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane.

Molecular Properties

Compound Namebis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane
PubChem CID163708383
Molecular FormulaC47H99N3O5
Molecular Weight786.32 g/mol
Exact Mass785.76
IUPAC Namebis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane
SMILESCCC.CCC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CC[C@@H](CCCCNC)C(C)=O.CC[C@@H](CCCCNC)C(C)=O.CC[C@@H](CCCCNC)C(C)=O
InChIInChI=1S/3C10H21NO.2C7H14O.C3H8/c3*1-4-10(9(2)12)7-5-6-8-11-3;2*1-5-6(8)7(2,3)4;1-3-2/h3*10-11H,4-8H2,1-3H3;2*5H2,1-4H3;3H2,1-2H3/t3*10-;;;/m000.../s1
InChIKeyKHBIWDXRLVFLQE-ZSJLUMTQSA-N
XLogP11.41
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.32
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-(methylamino)-3-propylheptan-2-one
CID 159849059
N-[(5S)-5-ethyl-6-oxoheptyl]formamide
CID 159837872
5-ethyl-N,7,7-trimethyl-6-methylideneoctan-1-amine
CID 155468092
(3R)-3-(hydroxymethyl)-6-(methylamino)hexan-2-one
CID 59862123
(4R)-4-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)octan-3-one
CID 159239549
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658
methane;12-(methylamino)dodecan-2-one;propane
CID 158218512
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
CID 158613455
CID 158613455
N-[5-(ethylamino)-6-oxoheptyl]-2-methyl-6-(methylamino)hexanamide
CID 90364828
N,2-dimethyl-6-(methylamino)hexanamide
CID 153084375

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane?
The IUPAC name of bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane (CID 163708383) is bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane.
What is the SMILES notation for bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane?
The canonical SMILES for bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane is CCC.CCC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CC[C@@H](CCCCNC)C(C)=O.CC[C@@H](CCCCNC)C(C)=O.CC[C@@H](CCCCNC)C(C)=O.
What is the InChIKey of bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane?
The InChIKey is KHBIWDXRLVFLQE-ZSJLUMTQSA-N. The full InChI is InChI=1S/3C10H21NO.2C7H14O.C3H8/c3*1-4-10(9(2)12)7-5-6-8-11-3;2*1-5-6(8)7(2,3)4;1-3-2/h3*10-11H,4-8H2,1-3H3;2*5H2,1-4H3;3H2,1-2H3/t3*10-;;;/m000.../s1.
What are the key properties of bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane?
bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane has a molecular weight of 786.32 g/mol, XLogP of 11.41, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane is sourced from PubChem (CID 163708383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).