4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide

C58H108N2O7 — CID 143352921

IUPAC4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide
SMILESCC.CC(=O)CC(C)C.CCC(C)C(CCN)C(=O)C(C)=O.CCCCC(C(C)=O)C1CCCCC1.CCCCC(C(N)=O)c1ccccc1.CCCCC(C)C(C)=O.CCCCC(C)C=O
InChIInChI=1S/C13H24O.C12H17NO.C10H19NO2.C8H16O.C7H14O.C6H12O.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-2-3-9-11(12(13)14)10-7-5-4-6-8-10;1-4-7(2)9(5-6-11)10(13)8(3)12;1-4-5-6-7(2)8(3)9;1-3-4-5-7(2)6-8;1-5(2)4-6(3)7;1-2/h12-13H,3-10H2,1-2H3;4-8,11H,2-3,9H2,1H3,(H2,13,14);7,9H,4-6,11H2,1-3H3;7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;1-2H3
InChIKeyLJBVQJQSNGWXDF-UHFFFAOYSA-N
MW945.51 g/mol
LogP14.62
Rot. Bonds26

About 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide

4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide (PubChem CID 143352921) has the molecular formula C58H108N2O7 and a molecular weight of 945.51 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide
PubChem CID143352921
Molecular FormulaC58H108N2O7
Molecular Weight945.51 g/mol
Exact Mass944.82
IUPAC Name4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide
SMILESCC.CC(=O)CC(C)C.CCC(C)C(CCN)C(=O)C(C)=O.CCCCC(C(C)=O)C1CCCCC1.CCCCC(C(N)=O)c1ccccc1.CCCCC(C)C(C)=O.CCCCC(C)C=O
InChIInChI=1S/C13H24O.C12H17NO.C10H19NO2.C8H16O.C7H14O.C6H12O.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-2-3-9-11(12(13)14)10-7-5-4-6-8-10;1-4-7(2)9(5-6-11)10(13)8(3)12;1-4-5-6-7(2)8(3)9;1-3-4-5-7(2)6-8;1-5(2)4-6(3)7;1-2/h12-13H,3-10H2,1-2H3;4-8,11H,2-3,9H2,1H3,(H2,13,14);7,9H,4-6,11H2,1-3H3;7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;1-2H3
InChIKeyLJBVQJQSNGWXDF-UHFFFAOYSA-N
XLogP14.62
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.51
LogP ≤ 514.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide with MolForge

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)propanamide;3-cyclohexylheptan-2-one;cyclopropane;2,2-dimethylbutyl acetate;4,5-dimethylheptane-2,3-dione;ethane;3-ethyl-4-methylhexan-2-one;ethylphosphane;methanamine
CID 143355975
ethane;pentan-2-one;2-phenylhexanamide
CID 143363215
2-phenylheptanamide
CID 67221214
butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one
CID 143360747
ethane;pentan-2-one;3-phenylheptan-2-one
CID 143360194
N-(2-aminoethyl)-N-cyclohexyl-2-phenylbutanamide
CID 63753534
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
propan-2-yl 2-phenylheptanoate
CID 11075819
(2R)-2-phenylbutanamide
CID 139147476
methyl 2-phenylheptanoate
CID 143443478
2-cyclohexyl-12-hydroxyoctadecanamide
CID 174957428

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide?
The IUPAC name of 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide (CID 143352921) is 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide.
What is the SMILES notation for 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide?
The canonical SMILES for 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide is CC.CC(=O)CC(C)C.CCC(C)C(CCN)C(=O)C(C)=O.CCCCC(C(C)=O)C1CCCCC1.CCCCC(C(N)=O)c1ccccc1.CCCCC(C)C(C)=O.CCCCC(C)C=O.
What is the InChIKey of 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide?
The InChIKey is LJBVQJQSNGWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C12H17NO.C10H19NO2.C8H16O.C7H14O.C6H12O.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-2-3-9-11(12(13)14)10-7-5-4-6-8-10;1-4-7(2)9(5-6-11)10(13)8(3)12;1-4-5-6-7(2)8(3)9;1-3-4-5-7(2)6-8;1-5(2)4-6(3)7;1-2/h12-13H,3-10H2,1-2H3;4-8,11H,2-3,9H2,1H3,(H2,13,14);7,9H,4-6,11H2,1-3H3;7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;1-2H3.
What are the key properties of 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide?
4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide has a molecular weight of 945.51 g/mol, XLogP of 14.62, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-methylheptane-2,3-dione;3-cyclohexylheptan-2-one;ethane;3-methylheptan-2-one;2-methylhexanal;4-methylpentan-2-one;2-phenylhexanamide is sourced from PubChem (CID 143352921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).