5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione

C17H33NO6 — CID 157158562

IUPAC5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
SMILESCC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)CC(CO)CO
InChIInChI=1S/C17H33NO6/c1-17(2,3)18-15(16(24)7-13(10-21)11-22)5-4-14(23)6-12(8-19)9-20/h12-13,15,18-22H,4-11H2,1-3H3
InChIKeyFHAOKUXYXNBVSH-UHFFFAOYSA-N
MW347.45 g/mol
LogP-0.36
Rot. Bonds13

About 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione

5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione (PubChem CID 157158562) has the molecular formula C17H33NO6 and a molecular weight of 347.45 g/mol. Its IUPAC name is 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione.

Molecular Properties

Compound Name5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
PubChem CID157158562
Molecular FormulaC17H33NO6
Molecular Weight347.45 g/mol
Exact Mass347.23
IUPAC Name5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
SMILESCC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)CC(CO)CO
InChIInChI=1S/C17H33NO6/c1-17(2,3)18-15(16(24)7-13(10-21)11-22)5-4-14(23)6-12(8-19)9-20/h12-13,15,18-22H,4-11H2,1-3H3
InChIKeyFHAOKUXYXNBVSH-UHFFFAOYSA-N
XLogP-0.36
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

12-(Ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione
CID 118047621
6-(Tert-butylamino)-1-hydroxy-2-(hydroxymethyl)-8,8-dimethylnonane-3,7-dione
CID 123489057
4-(Tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione
CID 123585267
2-(Tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid
CID 157158561

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione?
The IUPAC name of 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione (CID 157158562) is 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione.
What is the SMILES notation for 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione?
The canonical SMILES for 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione is CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)CC(CO)CO.
What is the InChIKey of 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione?
The InChIKey is FHAOKUXYXNBVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO6/c1-17(2,3)18-15(16(24)7-13(10-21)11-22)5-4-14(23)6-12(8-19)9-20/h12-13,15,18-22H,4-11H2,1-3H3.
What are the key properties of 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione?
5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione has a molecular weight of 347.45 g/mol, XLogP of -0.36, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione is sourced from PubChem (CID 157158562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).