2-ethyl-4-methyl-6-octylbenzene-1,3-diol

C17H28O2 — CID 154087783

IUPAC2-ethyl-4-methyl-6-octylbenzene-1,3-diol
SMILESCCCCCCCCc1cc(C)c(O)c(CC)c1O
InChIInChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-14-12-13(3)16(18)15(5-2)17(14)19/h12,18-19H,4-11H2,1-3H3
InChIKeyMWCVYCSCLSWLBI-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.87
Rot. Bonds8

About 2-ethyl-4-methyl-6-octylbenzene-1,3-diol

2-ethyl-4-methyl-6-octylbenzene-1,3-diol (PubChem CID 154087783) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-octylbenzene-1,3-diol.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-octylbenzene-1,3-diol
PubChem CID154087783
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-ethyl-4-methyl-6-octylbenzene-1,3-diol
SMILESCCCCCCCCc1cc(C)c(O)c(CC)c1O
InChIInChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-14-12-13(3)16(18)15(5-2)17(14)19/h12,18-19H,4-11H2,1-3H3
InChIKeyMWCVYCSCLSWLBI-UHFFFAOYSA-N
XLogP4.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.87
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

2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
CID 151617325
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
4,5-didecylbenzene-1,2-diol
CID 15667809
2,4-dimethyl-5-pentadecylphenol
CID 166008290
2,3,4,5-tetradodecylphenol
CID 21465809
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-octylbenzene-1,3-diol?
The IUPAC name of 2-ethyl-4-methyl-6-octylbenzene-1,3-diol (CID 154087783) is 2-ethyl-4-methyl-6-octylbenzene-1,3-diol.
What is the SMILES notation for 2-ethyl-4-methyl-6-octylbenzene-1,3-diol?
The canonical SMILES for 2-ethyl-4-methyl-6-octylbenzene-1,3-diol is CCCCCCCCc1cc(C)c(O)c(CC)c1O.
What is the InChIKey of 2-ethyl-4-methyl-6-octylbenzene-1,3-diol?
The InChIKey is MWCVYCSCLSWLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-14-12-13(3)16(18)15(5-2)17(14)19/h12,18-19H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-4-methyl-6-octylbenzene-1,3-diol?
2-ethyl-4-methyl-6-octylbenzene-1,3-diol has a molecular weight of 264.41 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-octylbenzene-1,3-diol is sourced from PubChem (CID 154087783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).