3-chloro-2-octylphenol;2-chlorophenol

C20H26Cl2O2 — CID 90156900

IUPAC3-chloro-2-octylphenol;2-chlorophenol
SMILESCCCCCCCCc1c(O)cccc1Cl.Oc1ccccc1Cl
InChIInChI=1S/C14H21ClO.C6H5ClO/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14(12)16;7-5-3-1-2-4-6(5)8/h8,10-11,16H,2-7,9H2,1H3;1-4,8H
InChIKeyAOIHHMLMRMTMRR-UHFFFAOYSA-N
MW369.33 g/mol
LogP6.99
Rot. Bonds7

About 3-chloro-2-octylphenol;2-chlorophenol

3-chloro-2-octylphenol;2-chlorophenol (PubChem CID 90156900) has the molecular formula C20H26Cl2O2 and a molecular weight of 369.33 g/mol. Its IUPAC name is 3-chloro-2-octylphenol;2-chlorophenol.

Molecular Properties

Compound Name3-chloro-2-octylphenol;2-chlorophenol
PubChem CID90156900
Molecular FormulaC20H26Cl2O2
Molecular Weight369.33 g/mol
Exact Mass368.13
IUPAC Name3-chloro-2-octylphenol;2-chlorophenol
SMILESCCCCCCCCc1c(O)cccc1Cl.Oc1ccccc1Cl
InChIInChI=1S/C14H21ClO.C6H5ClO/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14(12)16;7-5-3-1-2-4-6(5)8/h8,10-11,16H,2-7,9H2,1H3;1-4,8H
InChIKeyAOIHHMLMRMTMRR-UHFFFAOYSA-N
XLogP6.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 56.99
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

3-chloro-2-heptylphenol
CID 71090054
3-chloro-2-propylphenol
CID 15747295
2-pentylbenzene-1,3-diol
CID 15007741
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
2-hexyl-3-methylphenol
CID 28322
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-di(nonadecyl)phenol
CID 151687635
3-ethyl-2-octylphenol
CID 66867297
3-amino-2-decylphenol
CID 70595254
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-octylphenol;2-chlorophenol?
The IUPAC name of 3-chloro-2-octylphenol;2-chlorophenol (CID 90156900) is 3-chloro-2-octylphenol;2-chlorophenol.
What is the SMILES notation for 3-chloro-2-octylphenol;2-chlorophenol?
The canonical SMILES for 3-chloro-2-octylphenol;2-chlorophenol is CCCCCCCCc1c(O)cccc1Cl.Oc1ccccc1Cl.
What is the InChIKey of 3-chloro-2-octylphenol;2-chlorophenol?
The InChIKey is AOIHHMLMRMTMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO.C6H5ClO/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14(12)16;7-5-3-1-2-4-6(5)8/h8,10-11,16H,2-7,9H2,1H3;1-4,8H.
What are the key properties of 3-chloro-2-octylphenol;2-chlorophenol?
3-chloro-2-octylphenol;2-chlorophenol has a molecular weight of 369.33 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-octylphenol;2-chlorophenol is sourced from PubChem (CID 90156900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).