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

C22H34O2 — CID 54371530

IUPACcis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)CC[C@H]2C)c(O)c1
InChIInChI=1S/C22H34O2/c1-5-6-7-8-13-22(3,4)17-10-12-19(21(24)14-17)20-15-18(23)11-9-16(20)2/h10,12,14,16,20,24H,5-9,11,13,15H2,1-4H3/t16-,20+/m1/s1
InChIKeyUTNRZQORLJABCZ-UZLBHIALSA-N
MW330.51 g/mol
LogP6.11
Rot. Bonds7

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

cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one (PubChem CID 54371530) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
PubChem CID54371530
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Namecis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)CC[C@H]2C)c(O)c1
InChIInChI=1S/C22H34O2/c1-5-6-7-8-13-22(3,4)17-10-12-19(21(24)14-17)20-15-18(23)11-9-16(20)2/h10,12,14,16,20,24H,5-9,11,13,15H2,1-4H3/t16-,20+/m1/s1
InChIKeyUTNRZQORLJABCZ-UZLBHIALSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 12788192
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
CID 19855341
cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one
CID 12788299
cis-(3R,5S)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-5-propylcyclohexan-1-one
CID 12788301
2-[(1S,2R,5R)-2-(2-hydroxyethyl)-5-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 170523034
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
2-[(1S,2R,5R)-5-hydroxy-2-prop-2-enylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788284
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one (CID 54371530) is cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one is CCCCCCC(C)(C)c1ccc([C@H]2CC(=O)CC[C@H]2C)c(O)c1.
What is the InChIKey of cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
The InChIKey is UTNRZQORLJABCZ-UZLBHIALSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-6-7-8-13-22(3,4)17-10-12-19(21(24)14-17)20-15-18(23)11-9-16(20)2/h10,12,14,16,20,24H,5-9,11,13,15H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one has a molecular weight of 330.51 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 54371530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).