cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione

C21H28O4 — CID 95223200

IUPACcis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione
SMILESO=C(CCCCCCCCc1ccccc1)[C@@H]1C(=O)CC[C@H](O)C1=O
InChIInChI=1S/C21H28O4/c22-17(20-18(23)14-15-19(24)21(20)25)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,19-20,24H,1-4,6,9-10,13-15H2/t19-,20+/m0/s1
InChIKeyNBUUXVYUAWHXAA-VQTJNVASSA-N
MW344.45 g/mol
LogP3.44
Rot. Bonds10

About cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione

cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione (PubChem CID 95223200) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Namecis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione
PubChem CID95223200
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namecis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione
SMILESO=C(CCCCCCCCc1ccccc1)[C@@H]1C(=O)CC[C@H](O)C1=O
InChIInChI=1S/C21H28O4/c22-17(20-18(23)14-15-19(24)21(20)25)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,19-20,24H,1-4,6,9-10,13-15H2/t19-,20+/m0/s1
InChIKeyNBUUXVYUAWHXAA-VQTJNVASSA-N
XLogP3.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-oxocyclobutyl]-5-phenylpentanamide
CID 158433949
9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one
CID 162939095
9-phenyl-1-(2,4,6-trihydroxycyclohex-3-en-1-yl)nonan-1-one
CID 162939094
15-phenylpentadecanoic acid
CID 2737151
1,9-diphenylnonan-5-one
CID 23467830
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
2-(3-phenylpropyl)cyclopentane-1,3-dione
CID 25171357
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
potassium 15-phenylpentadecanoate
CID 23717018
2-methylidene-12-phenyldodecanoic acid
CID 54253232
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione?
The IUPAC name of cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione (CID 95223200) is cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione.
What is the SMILES notation for cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione?
The canonical SMILES for cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione is O=C(CCCCCCCCc1ccccc1)[C@@H]1C(=O)CC[C@H](O)C1=O.
What is the InChIKey of cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione?
The InChIKey is NBUUXVYUAWHXAA-VQTJNVASSA-N. The full InChI is InChI=1S/C21H28O4/c22-17(20-18(23)14-15-19(24)21(20)25)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,19-20,24H,1-4,6,9-10,13-15H2/t19-,20+/m0/s1.
What are the key properties of cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione?
cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione has a molecular weight of 344.45 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-hydroxy-2-(9-phenylnonanoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 95223200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).