5-tert-butyl-3,7-diethylnonane-4,6-dione

C17H32O2 — CID 19371353

IUPAC5-tert-butyl-3,7-diethylnonane-4,6-dione
SMILESCCC(CC)C(=O)C(C(=O)C(CC)CC)C(C)(C)C
InChIInChI=1S/C17H32O2/c1-8-12(9-2)15(18)14(17(5,6)7)16(19)13(10-3)11-4/h12-14H,8-11H2,1-7H3
InChIKeyOYXVGRIATXDYRK-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.66
Rot. Bonds8

About 5-tert-butyl-3,7-diethylnonane-4,6-dione

5-tert-butyl-3,7-diethylnonane-4,6-dione (PubChem CID 19371353) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 5-tert-butyl-3,7-diethylnonane-4,6-dione.

Molecular Properties

Compound Name5-tert-butyl-3,7-diethylnonane-4,6-dione
PubChem CID19371353
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name5-tert-butyl-3,7-diethylnonane-4,6-dione
SMILESCCC(CC)C(=O)C(C(=O)C(CC)CC)C(C)(C)C
InChIInChI=1S/C17H32O2/c1-8-12(9-2)15(18)14(17(5,6)7)16(19)13(10-3)11-4/h12-14H,8-11H2,1-7H3
InChIKeyOYXVGRIATXDYRK-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,7-diethyl-5-propan-2-ylnonane-4,6-dione
CID 19371371
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
3,5-diethylnonan-4-one
CID 115785527
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045
CID 123134376
CID 123134376
4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one
CID 166943208
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
2-amino-5-ethyl-3-methylheptan-4-one
CID 116612382
3,5-bis(bromomethyl)heptan-4-one
CID 88762991
2,7-diethyl-8,8-dimethylnonanoic acid
CID 175153792

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,7-diethylnonane-4,6-dione?
The IUPAC name of 5-tert-butyl-3,7-diethylnonane-4,6-dione (CID 19371353) is 5-tert-butyl-3,7-diethylnonane-4,6-dione.
What is the SMILES notation for 5-tert-butyl-3,7-diethylnonane-4,6-dione?
The canonical SMILES for 5-tert-butyl-3,7-diethylnonane-4,6-dione is CCC(CC)C(=O)C(C(=O)C(CC)CC)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3,7-diethylnonane-4,6-dione?
The InChIKey is OYXVGRIATXDYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-8-12(9-2)15(18)14(17(5,6)7)16(19)13(10-3)11-4/h12-14H,8-11H2,1-7H3.
What are the key properties of 5-tert-butyl-3,7-diethylnonane-4,6-dione?
5-tert-butyl-3,7-diethylnonane-4,6-dione has a molecular weight of 268.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,7-diethylnonane-4,6-dione is sourced from PubChem (CID 19371353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).