4-ethyl-3,6-dipentylbenzene-1,2-diol

C18H30O2 — CID 87912054

IUPAC4-ethyl-3,6-dipentylbenzene-1,2-diol
SMILESCCCCCc1cc(CC)c(CCCCC)c(O)c1O
InChIInChI=1S/C18H30O2/c1-4-7-9-11-15-13-14(6-3)16(12-10-8-5-2)18(20)17(15)19/h13,19-20H,4-12H2,1-3H3
InChIKeySGMSTBLBFOHBAJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.13
Rot. Bonds9

About 4-ethyl-3,6-dipentylbenzene-1,2-diol

4-ethyl-3,6-dipentylbenzene-1,2-diol (PubChem CID 87912054) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-ethyl-3,6-dipentylbenzene-1,2-diol.

Molecular Properties

Compound Name4-ethyl-3,6-dipentylbenzene-1,2-diol
PubChem CID87912054
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-ethyl-3,6-dipentylbenzene-1,2-diol
SMILESCCCCCc1cc(CC)c(CCCCC)c(O)c1O
InChIInChI=1S/C18H30O2/c1-4-7-9-11-15-13-14(6-3)16(12-10-8-5-2)18(20)17(15)19/h13,19-20H,4-12H2,1-3H3
InChIKeySGMSTBLBFOHBAJ-UHFFFAOYSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-butyl-6-ethyl-4-propylbenzene-1,2-diol
CID 87876350
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2-ethyl-6-pentyl-4-propylphenol
CID 66878892
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,6-dipentylbenzene-1,2-diol?
The IUPAC name of 4-ethyl-3,6-dipentylbenzene-1,2-diol (CID 87912054) is 4-ethyl-3,6-dipentylbenzene-1,2-diol.
What is the SMILES notation for 4-ethyl-3,6-dipentylbenzene-1,2-diol?
The canonical SMILES for 4-ethyl-3,6-dipentylbenzene-1,2-diol is CCCCCc1cc(CC)c(CCCCC)c(O)c1O.
What is the InChIKey of 4-ethyl-3,6-dipentylbenzene-1,2-diol?
The InChIKey is SGMSTBLBFOHBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-7-9-11-15-13-14(6-3)16(12-10-8-5-2)18(20)17(15)19/h13,19-20H,4-12H2,1-3H3.
What are the key properties of 4-ethyl-3,6-dipentylbenzene-1,2-diol?
4-ethyl-3,6-dipentylbenzene-1,2-diol has a molecular weight of 278.44 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,6-dipentylbenzene-1,2-diol is sourced from PubChem (CID 87912054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).