4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione

C17H33NO3 — CID 123585267

IUPAC4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione
SMILESCCC(CO)C(=O)CCC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H33NO3/c1-8-12(11-19)14(20)10-9-13(18-17(5,6)7)15(21)16(2,3)4/h12-13,18-19H,8-11H2,1-7H3
InChIKeyRIXRVPLXJCOGEQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.73
Rot. Bonds8

About 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione

4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione (PubChem CID 123585267) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione.

Molecular Properties

Compound Name4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione
PubChem CID123585267
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione
SMILESCCC(CO)C(=O)CCC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H33NO3/c1-8-12(11-19)14(20)10-9-13(18-17(5,6)7)15(21)16(2,3)4/h12-13,18-19H,8-11H2,1-7H3
InChIKeyRIXRVPLXJCOGEQ-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione?
The IUPAC name of 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione (CID 123585267) is 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione.
What is the SMILES notation for 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione?
The canonical SMILES for 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione is CCC(CO)C(=O)CCC(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione?
The InChIKey is RIXRVPLXJCOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-8-12(11-19)14(20)10-9-13(18-17(5,6)7)15(21)16(2,3)4/h12-13,18-19H,8-11H2,1-7H3.
What are the key properties of 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione?
4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione has a molecular weight of 299.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-8-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione is sourced from PubChem (CID 123585267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).