7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane

C23H50N2O6 — CID 158878655

IUPAC7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane
SMILESC.CC(C)C(=O)C(O)CCCN.CC(C)C(=O)C(O)CN.CCCC(O)C(=O)C(C)C
InChIInChI=1S/C8H17NO2.C8H16O2.C6H13NO2.CH4/c1-6(2)8(11)7(10)4-3-5-9;1-4-5-7(9)8(10)6(2)3;1-4(2)6(9)5(8)3-7;/h6-7,10H,3-5,9H2,1-2H3;6-7,9H,4-5H2,1-3H3;4-5,8H,3,7H2,1-2H3;1H4
InChIKeyJCTJBKJVJWNDAI-UHFFFAOYSA-N
MW450.66 g/mol
LogP1.85
Rot. Bonds12

About 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane

7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane (PubChem CID 158878655) has the molecular formula C23H50N2O6 and a molecular weight of 450.66 g/mol. Its IUPAC name is 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane.

Molecular Properties

Compound Name7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane
PubChem CID158878655
Molecular FormulaC23H50N2O6
Molecular Weight450.66 g/mol
Exact Mass450.37
IUPAC Name7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane
SMILESC.CC(C)C(=O)C(O)CCCN.CC(C)C(=O)C(O)CN.CCCC(O)C(=O)C(C)C
InChIInChI=1S/C8H17NO2.C8H16O2.C6H13NO2.CH4/c1-6(2)8(11)7(10)4-3-5-9;1-4-5-7(9)8(10)6(2)3;1-4(2)6(9)5(8)3-7;/h6-7,10H,3-5,9H2,1-2H3;6-7,9H,4-5H2,1-3H3;4-5,8H,3,7H2,1-2H3;1H4
InChIKeyJCTJBKJVJWNDAI-UHFFFAOYSA-N
XLogP1.85
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-4-hydroxy-2-methylhexan-3-one;4-hydroxy-2-methylheptan-3-one;4-hydroxy-2-methyloctan-3-one
CID 158176020
7-amino-2,4-dimethylheptan-3-one
CID 116613359
(4S)-1,4,8-triamino-2-hydroxyoctan-3-one
CID 141236123
(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one
CID 89424554
4-methylheptan-1-amine
CID 18618988
(4R)-2,4-dimethylheptan-3-one
CID 6999069
4-hydroxy-2,8-dimethylnonane-3,7-dione
CID 58193316
butan-1-amine;propan-2-ol
CID 174667581
4-butyl-2-methyloctan-3-one
CID 171426152
1-amino-5-imino-6-methylheptan-4-ol
CID 89424592
4-(2-fluoroethyl)-2-methylheptan-3-one
CID 166106889
2-dodecoxy-4-hydroxyoctan-3-one
CID 88941366

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane?
The IUPAC name of 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane (CID 158878655) is 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane.
What is the SMILES notation for 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane?
The canonical SMILES for 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane is C.CC(C)C(=O)C(O)CCCN.CC(C)C(=O)C(O)CN.CCCC(O)C(=O)C(C)C.
What is the InChIKey of 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane?
The InChIKey is JCTJBKJVJWNDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.C8H16O2.C6H13NO2.CH4/c1-6(2)8(11)7(10)4-3-5-9;1-4-5-7(9)8(10)6(2)3;1-4(2)6(9)5(8)3-7;/h6-7,10H,3-5,9H2,1-2H3;6-7,9H,4-5H2,1-3H3;4-5,8H,3,7H2,1-2H3;1H4.
What are the key properties of 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane?
7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane has a molecular weight of 450.66 g/mol, XLogP of 1.85, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane is sourced from PubChem (CID 158878655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).