(4S)-4,5,5-trimethylhexane-2,3-dione

C9H16O2 — CID 13299605

IUPAC(4S)-4,5,5-trimethylhexane-2,3-dione
SMILESCC(=O)C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6(9(3,4)5)8(11)7(2)10/h6H,1-5H3/t6-/m1/s1
InChIKeyXOSMNMDVLNIJDS-ZCFIWIBFSA-N
MW156.22 g/mol
LogP1.83
Rot. Bonds2

About (4S)-4,5,5-trimethylhexane-2,3-dione

(4S)-4,5,5-trimethylhexane-2,3-dione (PubChem CID 13299605) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (4S)-4,5,5-trimethylhexane-2,3-dione.

Molecular Properties

Compound Name(4S)-4,5,5-trimethylhexane-2,3-dione
PubChem CID13299605
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(4S)-4,5,5-trimethylhexane-2,3-dione
SMILESCC(=O)C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6(9(3,4)5)8(11)7(2)10/h6H,1-5H3/t6-/m1/s1
InChIKeyXOSMNMDVLNIJDS-ZCFIWIBFSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one
CID 123927287
2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
CID 161494050
(2R)-2,3,3-trimethylbutanamide
CID 11579125
(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
CID 143175420
2,3,3-trimethylbutanoate
CID 18945621
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
ethane;(3S)-2,3,4,4-tetramethylpent-1-ene
CID 145347239
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
(E,5R)-5,6,6-trimethylhept-2-en-4-one
CID 134921683
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
(3R)-3-[[(3R)-3,4,4-trimethylpent-1-en-2-yl]amino]butan-2-one
CID 170131875
1,1-dibromobutane-2,3-dione
CID 54234257

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5,5-trimethylhexane-2,3-dione?
The IUPAC name of (4S)-4,5,5-trimethylhexane-2,3-dione (CID 13299605) is (4S)-4,5,5-trimethylhexane-2,3-dione.
What is the SMILES notation for (4S)-4,5,5-trimethylhexane-2,3-dione?
The canonical SMILES for (4S)-4,5,5-trimethylhexane-2,3-dione is CC(=O)C(=O)[C@@H](C)C(C)(C)C.
What is the InChIKey of (4S)-4,5,5-trimethylhexane-2,3-dione?
The InChIKey is XOSMNMDVLNIJDS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(9(3,4)5)8(11)7(2)10/h6H,1-5H3/t6-/m1/s1.
What are the key properties of (4S)-4,5,5-trimethylhexane-2,3-dione?
(4S)-4,5,5-trimethylhexane-2,3-dione has a molecular weight of 156.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5,5-trimethylhexane-2,3-dione is sourced from PubChem (CID 13299605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).