2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol

C21H34O2 — CID 21087760

IUPAC2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIInChI=1S/C21H34O2/c1-4-5-6-10-13-21(2,3)17-14-18(22)20(19(23)15-17)16-11-8-7-9-12-16/h14-16,22-23H,4-13H2,1-3H3
InChIKeyUJVPRUIRHMYRRV-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.39
Rot. Bonds7

About 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol

2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol (PubChem CID 21087760) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
PubChem CID21087760
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIInChI=1S/C21H34O2/c1-4-5-6-10-13-21(2,3)17-14-18(22)20(19(23)15-17)16-11-8-7-9-12-16/h14-16,22-23H,4-13H2,1-3H3
InChIKeyUJVPRUIRHMYRRV-UHFFFAOYSA-N
XLogP6.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.39
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-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 71664628
N-cyclohexyl-2,6-dihydroxy-4-(2-methyloctan-2-yl)benzamide
CID 164538930
2-(4-cyclohexylcyclohexyl)-3-methoxy-5-(2-methylhexan-2-yl)phenol
CID 71712031
5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene
CID 144611258
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
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
CID 12000709
9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 12000974

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The IUPAC name of 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol (CID 21087760) is 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The canonical SMILES for 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol is CCCCCCC(C)(C)c1cc(O)c(C2CCCCC2)c(O)c1.
What is the InChIKey of 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The InChIKey is UJVPRUIRHMYRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-5-6-10-13-21(2,3)17-14-18(22)20(19(23)15-17)16-11-8-7-9-12-16/h14-16,22-23H,4-13H2,1-3H3.
What are the key properties of 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol?
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol has a molecular weight of 318.50 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 21087760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).