2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal

C24H49N3O6 — CID 157440259

IUPAC2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal
SMILESCC(C)CCC[C@@H](N)C(=O)O.COC(C)CCCC(N)C#N.COC(CCCCC=O)OC
InChIInChI=1S/C8H16N2O.C8H17NO2.C8H16O3/c1-7(11-2)4-3-5-8(10)6-9;1-6(2)4-3-5-7(9)8(10)11;1-10-8(11-2)6-4-3-5-7-9/h7-8H,3-5,10H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3/t;7-;/m.1./s1
InChIKeyBRPBGGXFFASVSJ-QABCSGHHSA-N
MW475.67 g/mol
LogP3.63
Rot. Bonds17

About 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal

2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal (PubChem CID 157440259) has the molecular formula C24H49N3O6 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal.

Molecular Properties

Compound Name2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal
PubChem CID157440259
Molecular FormulaC24H49N3O6
Molecular Weight475.67 g/mol
Exact Mass475.36
IUPAC Name2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal
SMILESCC(C)CCC[C@@H](N)C(=O)O.COC(C)CCCC(N)C#N.COC(CCCCC=O)OC
InChIInChI=1S/C8H16N2O.C8H17NO2.C8H16O3/c1-7(11-2)4-3-5-8(10)6-9;1-6(2)4-3-5-7(9)8(10)11;1-10-8(11-2)6-4-3-5-7-9/h7-8H,3-5,10H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3/t;7-;/m.1./s1
InChIKeyBRPBGGXFFASVSJ-QABCSGHHSA-N
XLogP3.63
TPSA157.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal
CID 158267524
2-amino-21-methyldocosanoic acid
CID 10926747
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
2-amino-6-oxohexanoic acid;1,1-diethoxyethane
CID 87538679
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
alumane;6-methylheptanal
CID 174999973
12-methyltridecanal
CID 146297718
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
CID 157181601
methane;12-methyltridecanal
CID 175307429

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal?
The IUPAC name of 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal (CID 157440259) is 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal.
What is the SMILES notation for 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal?
The canonical SMILES for 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal is CC(C)CCC[C@@H](N)C(=O)O.COC(C)CCCC(N)C#N.COC(CCCCC=O)OC.
What is the InChIKey of 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal?
The InChIKey is BRPBGGXFFASVSJ-QABCSGHHSA-N. The full InChI is InChI=1S/C8H16N2O.C8H17NO2.C8H16O3/c1-7(11-2)4-3-5-8(10)6-9;1-6(2)4-3-5-7(9)8(10)11;1-10-8(11-2)6-4-3-5-7-9/h7-8H,3-5,10H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3/t;7-;/m.1./s1.
What are the key properties of 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal?
2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal has a molecular weight of 475.67 g/mol, XLogP of 3.63, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal is sourced from PubChem (CID 157440259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).