(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione

C16H22O2 — CID 69060435

IUPAC(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
SMILESCC(=O)CC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)9-14-5-7-15(8-6-14)13(4)16(18)10-12(3)17/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyYAEGTFPZMYVSKV-ZDUSSCGKSA-N
MW246.35 g/mol
LogP3.54
Rot. Bonds6

About (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione

(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione (PubChem CID 69060435) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
PubChem CID69060435
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
SMILESCC(=O)CC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)9-14-5-7-15(8-6-14)13(4)16(18)10-12(3)17/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyYAEGTFPZMYVSKV-ZDUSSCGKSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.54
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

ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
CID 162409221
CID 162409221
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306
CID 169425922
CID 169425922
3,3,3-trideuterio-N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide
CID 169442366
(2R)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11817897

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione?
The IUPAC name of (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione (CID 69060435) is (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione.
What is the SMILES notation for (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione?
The canonical SMILES for (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione is CC(=O)CC(=O)[C@@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione?
The InChIKey is YAEGTFPZMYVSKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)9-14-5-7-15(8-6-14)13(4)16(18)10-12(3)17/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione?
(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione has a molecular weight of 246.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione is sourced from PubChem (CID 69060435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).