cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one

C23H36O2 — CID 12788299

IUPACcis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)C[C@@H](CC)C2)c(O)c1
InChIInChI=1S/C23H36O2/c1-5-7-8-9-12-23(3,4)19-10-11-21(22(25)16-19)18-13-17(6-2)14-20(24)15-18/h10-11,16-18,25H,5-9,12-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyVMBIELHPJIUTAR-ZWKOTPCHSA-N
MW344.54 g/mol
LogP6.50
Rot. Bonds8

About cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one

cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one (PubChem CID 12788299) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one
PubChem CID12788299
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Namecis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)C[C@@H](CC)C2)c(O)c1
InChIInChI=1S/C23H36O2/c1-5-7-8-9-12-23(3,4)19-10-11-21(22(25)16-19)18-13-17(6-2)14-20(24)15-18/h10-11,16-18,25H,5-9,12-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyVMBIELHPJIUTAR-ZWKOTPCHSA-N
XLogP6.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one with MolForge

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Related Compounds

cis-(3R,5S)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-5-propylcyclohexan-1-one
CID 12788301
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 54371530
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 12788192
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
2-(3-hydroxycyclohexyl)-5-(2-methylhexan-2-yl)phenol
CID 12788248
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate
CID 54199905
1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 70413207

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one (CID 12788299) is cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one is CCCCCCC(C)(C)c1ccc([C@H]2CC(=O)C[C@@H](CC)C2)c(O)c1.
What is the InChIKey of cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one?
The InChIKey is VMBIELHPJIUTAR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-7-8-9-12-23(3,4)19-10-11-21(22(25)16-19)18-13-17(6-2)14-20(24)15-18/h10-11,16-18,25H,5-9,12-15H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one?
cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one has a molecular weight of 344.54 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 12788299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).