3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol

C22H36O — CID 126594241

IUPAC3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
SMILESCCCCCCC(C)(C)c1ccc(C2CCCC(O)C2)c(C)c1
InChIInChI=1S/C22H36O/c1-5-6-7-8-14-22(3,4)19-12-13-21(17(2)15-19)18-10-9-11-20(23)16-18/h12-13,15,18,20,23H,5-11,14,16H2,1-4H3
InChIKeyFTCOHNBNPDMDAN-UHFFFAOYSA-N
MW316.53 g/mol
LogP6.26
Rot. Bonds7

About 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol

3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol (PubChem CID 126594241) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
PubChem CID126594241
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
SMILESCCCCCCC(C)(C)c1ccc(C2CCCC(O)C2)c(C)c1
InChIInChI=1S/C22H36O/c1-5-6-7-8-14-22(3,4)19-12-13-21(17(2)15-19)18-10-9-11-20(23)16-18/h12-13,15,18,20,23H,5-11,14,16H2,1-4H3
InChIKeyFTCOHNBNPDMDAN-UHFFFAOYSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3-hydroxycyclohexyl)-5-(2-methylhexan-2-yl)phenol
CID 12788248
bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium
CID 90376055
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
2-[(1S)-3-(ethoxyamino)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 155332977
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate
CID 118620599
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 91691886
2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105187

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol?
The IUPAC name of 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol (CID 126594241) is 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol?
The canonical SMILES for 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol is CCCCCCC(C)(C)c1ccc(C2CCCC(O)C2)c(C)c1.
What is the InChIKey of 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol?
The InChIKey is FTCOHNBNPDMDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-5-6-7-8-14-22(3,4)19-12-13-21(17(2)15-19)18-10-9-11-20(23)16-18/h12-13,15,18,20,23H,5-11,14,16H2,1-4H3.
What are the key properties of 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol?
3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol has a molecular weight of 316.53 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol is sourced from PubChem (CID 126594241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).