2,5-dichloro-3-octylbenzene-1,4-diol

C14H20Cl2O2 — CID 23042493

IUPAC2,5-dichloro-3-octylbenzene-1,4-diol
SMILESCCCCCCCCc1c(O)c(Cl)cc(O)c1Cl
InChIInChI=1S/C14H20Cl2O2/c1-2-3-4-5-6-7-8-10-13(16)12(17)9-11(15)14(10)18/h9,17-18H,2-8H2,1H3
InChIKeyKTFMKNQEHBDBIQ-UHFFFAOYSA-N
MW291.22 g/mol
LogP5.31
Rot. Bonds7

About 2,5-dichloro-3-octylbenzene-1,4-diol

2,5-dichloro-3-octylbenzene-1,4-diol (PubChem CID 23042493) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2,5-dichloro-3-octylbenzene-1,4-diol.

Molecular Properties

Compound Name2,5-dichloro-3-octylbenzene-1,4-diol
PubChem CID23042493
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name2,5-dichloro-3-octylbenzene-1,4-diol
SMILESCCCCCCCCc1c(O)c(Cl)cc(O)c1Cl
InChIInChI=1S/C14H20Cl2O2/c1-2-3-4-5-6-7-8-10-13(16)12(17)9-11(15)14(10)18/h9,17-18H,2-8H2,1H3
InChIKeyKTFMKNQEHBDBIQ-UHFFFAOYSA-N
XLogP5.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.22
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde
CID 174497632
3-chloro-2-heptylphenol
CID 71090054
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
25,26,27,28-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 2724953
4-chloro-3,5-diheptylphenol
CID 67689522

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-octylbenzene-1,4-diol?
The IUPAC name of 2,5-dichloro-3-octylbenzene-1,4-diol (CID 23042493) is 2,5-dichloro-3-octylbenzene-1,4-diol.
What is the SMILES notation for 2,5-dichloro-3-octylbenzene-1,4-diol?
The canonical SMILES for 2,5-dichloro-3-octylbenzene-1,4-diol is CCCCCCCCc1c(O)c(Cl)cc(O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-octylbenzene-1,4-diol?
The InChIKey is KTFMKNQEHBDBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-2-3-4-5-6-7-8-10-13(16)12(17)9-11(15)14(10)18/h9,17-18H,2-8H2,1H3.
What are the key properties of 2,5-dichloro-3-octylbenzene-1,4-diol?
2,5-dichloro-3-octylbenzene-1,4-diol has a molecular weight of 291.22 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-octylbenzene-1,4-diol is sourced from PubChem (CID 23042493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).