6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione

C16H31NO4 — CID 123489057

IUPAC6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione
SMILESCC(C)(C)NC(CCC(=O)C(CO)CO)C(=O)C(C)(C)C
InChIInChI=1S/C16H31NO4/c1-15(2,3)14(21)12(17-16(4,5)6)7-8-13(20)11(9-18)10-19/h11-12,17-19H,7-10H2,1-6H3
InChIKeyWZGBAHGACXHTFX-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.31
Rot. Bonds8

About 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione

6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione (PubChem CID 123489057) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione.

Molecular Properties

Compound Name6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione
PubChem CID123489057
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione
SMILESCC(C)(C)NC(CCC(=O)C(CO)CO)C(=O)C(C)(C)C
InChIInChI=1S/C16H31NO4/c1-15(2,3)14(21)12(17-16(4,5)6)7-8-13(20)11(9-18)10-19/h11-12,17-19H,7-10H2,1-6H3
InChIKeyWZGBAHGACXHTFX-UHFFFAOYSA-N
XLogP1.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione
CID 123585267
3-(Ethylamino)-7-(hydroxymethyl)nonane-2,6-dione
CID 158285749
2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]propanedioic acid
CID 169682942
2-(Tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid
CID 157158561
5-(Tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
CID 157158562
4-Amino-10-hydroxy-9-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione
CID 157855280
3-hydroxy-N-[10-hydroxy-9-(hydroxymethyl)-2,2-dimethyl-3,7-dioxodecan-4-yl]-2-(hydroxymethyl)propanamide
CID 157855283
(2R)-N-[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]-2-methyl-4-oxodecanamide
CID 162010527

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione?
The IUPAC name of 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione (CID 123489057) is 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione.
What is the SMILES notation for 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione?
The canonical SMILES for 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione is CC(C)(C)NC(CCC(=O)C(CO)CO)C(=O)C(C)(C)C.
What is the InChIKey of 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione?
The InChIKey is WZGBAHGACXHTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-15(2,3)14(21)12(17-16(4,5)6)7-8-13(20)11(9-18)10-19/h11-12,17-19H,7-10H2,1-6H3.
What are the key properties of 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione?
6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione has a molecular weight of 301.43 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione is sourced from PubChem (CID 123489057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).