5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol

C21H34O — CID 54513004

IUPAC5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1ccc(CC2CCCCC2)cc1O
InChIInChI=1S/C21H34O/c1-4-5-9-14-21(2,3)19-13-12-18(16-20(19)22)15-17-10-7-6-8-11-17/h12-13,16-17,22H,4-11,14-15H2,1-3H3
InChIKeyYKLPKYRBQZMIIH-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.37
Rot. Bonds7

About 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol

5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol (PubChem CID 54513004) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol
PubChem CID54513004
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1ccc(CC2CCCCC2)cc1O
InChIInChI=1S/C21H34O/c1-4-5-9-14-21(2,3)19-13-12-18(16-20(19)22)15-17-10-7-6-8-11-17/h12-13,16-17,22H,4-11,14-15H2,1-3H3
InChIKeyYKLPKYRBQZMIIH-UHFFFAOYSA-N
XLogP6.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.37
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

2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
CID 19832858
4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol
CID 21488253
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
N-(4-butylphenyl)-5-(2,4-dihydroxyphenyl)-5-methylhexanamide
CID 54449161
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
N-cyclohexyl-2,6-dihydroxy-4-(2-methyloctan-2-yl)benzamide
CID 164538930
1,4-bis(cyclohexylmethyl)-2-methylbenzene
CID 154475769

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol?
The IUPAC name of 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol (CID 54513004) is 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol.
What is the SMILES notation for 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol?
The canonical SMILES for 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol is CCCCCC(C)(C)c1ccc(CC2CCCCC2)cc1O.
What is the InChIKey of 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol?
The InChIKey is YKLPKYRBQZMIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-4-5-9-14-21(2,3)19-13-12-18(16-20(19)22)15-17-10-7-6-8-11-17/h12-13,16-17,22H,4-11,14-15H2,1-3H3.
What are the key properties of 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol?
5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol has a molecular weight of 302.50 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol is sourced from PubChem (CID 54513004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).