4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol

C29H37Cl3O3 — CID 158853391

IUPAC4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol
SMILESCCCC(C)c1cc(Cl)ccc1O.CCCCCCc1cc(Cl)ccc1O.Oc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO.C11H15ClO.C6H5ClO/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14;1-3-4-8(2)10-7-9(12)5-6-11(10)13;7-5-1-3-6(8)4-2-5/h7-9,14H,2-6H2,1H3;5-8,13H,3-4H2,1-2H3;1-4,8H
InChIKeyIZSXTOIVEWRHTJ-UHFFFAOYSA-N
MW539.97 g/mol
LogP10.16
Rot. Bonds8

About 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol

4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol (PubChem CID 158853391) has the molecular formula C29H37Cl3O3 and a molecular weight of 539.97 g/mol. Its IUPAC name is 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol.

Molecular Properties

Compound Name4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol
PubChem CID158853391
Molecular FormulaC29H37Cl3O3
Molecular Weight539.97 g/mol
Exact Mass538.18
IUPAC Name4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol
SMILESCCCC(C)c1cc(Cl)ccc1O.CCCCCCc1cc(Cl)ccc1O.Oc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO.C11H15ClO.C6H5ClO/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14;1-3-4-8(2)10-7-9(12)5-6-11(10)13;7-5-1-3-6(8)4-2-5/h7-9,14H,2-6H2,1H3;5-8,13H,3-4H2,1-2H3;1-4,8H
InChIKeyIZSXTOIVEWRHTJ-UHFFFAOYSA-N
XLogP10.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 19033717
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806
5-chloro-2-dodecylphenol
CID 102279992
2-butyl-4-chlorophenol;4-chloro-2-methylphenol
CID 69346609
4-chloro-2-(6-chlorohexyl)phenol
CID 139899855
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
4-nonyl-2-pentylphenol
CID 86162849
4-[4-(4-hydroxyphenyl)cyclohexa-1,4-dien-1-yl]-2-pentylphenol
CID 68959503
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol?
The IUPAC name of 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol (CID 158853391) is 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol.
What is the SMILES notation for 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol?
The canonical SMILES for 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol is CCCC(C)c1cc(Cl)ccc1O.CCCCCCc1cc(Cl)ccc1O.Oc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol?
The InChIKey is IZSXTOIVEWRHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO.C11H15ClO.C6H5ClO/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14;1-3-4-8(2)10-7-9(12)5-6-11(10)13;7-5-1-3-6(8)4-2-5/h7-9,14H,2-6H2,1H3;5-8,13H,3-4H2,1-2H3;1-4,8H.
What are the key properties of 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol?
4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol has a molecular weight of 539.97 g/mol, XLogP of 10.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hexylphenol;4-chloro-2-pentan-2-ylphenol;4-chlorophenol is sourced from PubChem (CID 158853391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).