2,3-dimethylphenol;octylcyclopentane

C21H36O — CID 145059039

IUPAC2,3-dimethylphenol;octylcyclopentane
SMILESCCCCCCCCC1CCCC1.Cc1cccc(O)c1C
InChIInChI=1S/C13H26.C8H10O/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;1-6-4-3-5-8(9)7(6)2/h13H,2-12H2,1H3;3-5,9H,1-2H3
InChIKeySSRRRVBTYDZFET-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.94
Rot. Bonds7

About 2,3-dimethylphenol;octylcyclopentane

2,3-dimethylphenol;octylcyclopentane (PubChem CID 145059039) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 2,3-dimethylphenol;octylcyclopentane.

Molecular Properties

Compound Name2,3-dimethylphenol;octylcyclopentane
PubChem CID145059039
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name2,3-dimethylphenol;octylcyclopentane
SMILESCCCCCCCCC1CCCC1.Cc1cccc(O)c1C
InChIInChI=1S/C13H26.C8H10O/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;1-6-4-3-5-8(9)7(6)2/h13H,2-12H2,1H3;3-5,9H,1-2H3
InChIKeySSRRRVBTYDZFET-UHFFFAOYSA-N
XLogP6.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.94
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

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CID 169026040
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octylcyclotetradecane
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CID 169026037
azane;heptylcyclohexane
CID 121434222
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
ethene;pentylcyclopentane
CID 145442606
heptylcyclohexane;propan-2-one
CID 143570854
hexylcyclohexane;thiophene
CID 174910643
2,6-dimethylphenol;2-octylthiolane
CID 67039536
1-[4-hexyl-1-(2-methylphenyl)cyclohexyl]-2-methylbenzene
CID 22420537

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylphenol;octylcyclopentane?
The IUPAC name of 2,3-dimethylphenol;octylcyclopentane (CID 145059039) is 2,3-dimethylphenol;octylcyclopentane.
What is the SMILES notation for 2,3-dimethylphenol;octylcyclopentane?
The canonical SMILES for 2,3-dimethylphenol;octylcyclopentane is CCCCCCCCC1CCCC1.Cc1cccc(O)c1C.
What is the InChIKey of 2,3-dimethylphenol;octylcyclopentane?
The InChIKey is SSRRRVBTYDZFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.C8H10O/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;1-6-4-3-5-8(9)7(6)2/h13H,2-12H2,1H3;3-5,9H,1-2H3.
What are the key properties of 2,3-dimethylphenol;octylcyclopentane?
2,3-dimethylphenol;octylcyclopentane has a molecular weight of 304.52 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylphenol;octylcyclopentane is sourced from PubChem (CID 145059039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).