2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

C25H42O2 — CID 54204170

IUPAC2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1ccc([C@H]2C[C@H](O)CC[C@@H]2CCCC)c(O)c1
InChIInChI=1S/C25H42O2/c1-5-7-9-10-16-25(3,4)20-13-15-22(24(27)17-20)23-18-21(26)14-12-19(23)11-8-6-2/h13,15,17,19,21,23,26-27H,5-12,14,16,18H2,1-4H3/t19-,21+,23-/m0/s1
InChIKeyPRIKFDIWFVFEQP-WPYKKVEZSA-N
MW374.61 g/mol
LogP7.07
Rot. Bonds10

About 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (PubChem CID 54204170) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.

Molecular Properties

Compound Name2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
PubChem CID54204170
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1ccc([C@H]2C[C@H](O)CC[C@@H]2CCCC)c(O)c1
InChIInChI=1S/C25H42O2/c1-5-7-9-10-16-25(3,4)20-13-15-22(24(27)17-20)23-18-21(26)14-12-19(23)11-8-6-2/h13,15,17,19,21,23,26-27H,5-12,14,16,18H2,1-4H3/t19-,21+,23-/m0/s1
InChIKeyPRIKFDIWFVFEQP-WPYKKVEZSA-N
XLogP7.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105187
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
2-[5-hydroxy-2-(3-methoxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105202
2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105195
3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
CID 13105184
2-[(1S,2R,5R)-5-hydroxy-2-prop-2-enylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788284
methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
CID 13105178
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
2-[(1S,2R,5R)-2-(2-hydroxyethyl)-5-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 170523034
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The IUPAC name of 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (CID 54204170) is 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.
What is the SMILES notation for 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The canonical SMILES for 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is CCCCCCC(C)(C)c1ccc([C@H]2C[C@H](O)CC[C@@H]2CCCC)c(O)c1.
What is the InChIKey of 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The InChIKey is PRIKFDIWFVFEQP-WPYKKVEZSA-N. The full InChI is InChI=1S/C25H42O2/c1-5-7-9-10-16-25(3,4)20-13-15-22(24(27)17-20)23-18-21(26)14-12-19(23)11-8-6-2/h13,15,17,19,21,23,26-27H,5-12,14,16,18H2,1-4H3/t19-,21+,23-/m0/s1.
What are the key properties of 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol has a molecular weight of 374.61 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is sourced from PubChem (CID 54204170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).