1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol

C18H18Cl4O3 — CID 13326121

IUPAC1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)C(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl4O3/c1-18(2,3)16(23)17(24-14-6-4-10(19)8-12(14)21)25-15-7-5-11(20)9-13(15)22/h4-9,16-17,23H,1-3H3
InChIKeyPGIPYNXYFKUSBS-UHFFFAOYSA-N
MW424.15 g/mol
LogP6.49
Rot. Bonds5

About 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol

1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol (PubChem CID 13326121) has the molecular formula C18H18Cl4O3 and a molecular weight of 424.15 g/mol. Its IUPAC name is 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
PubChem CID13326121
Molecular FormulaC18H18Cl4O3
Molecular Weight424.15 g/mol
Exact Mass422.00
IUPAC Name1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)C(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl4O3/c1-18(2,3)16(23)17(24-14-6-4-10(19)8-12(14)21)25-15-7-5-11(20)9-13(15)22/h4-9,16-17,23H,1-3H3
InChIKeyPGIPYNXYFKUSBS-UHFFFAOYSA-N
XLogP6.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.15
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one
CID 15070677
dichloro(oxo)phosphanium;bis(1-(2,4-dichlorophenoxy)ethanol)
CID 88780474
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
2-(2,4-dichlorophenoxy)propan-2-amine
CID 56841846
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
CID 57371473

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol?
The IUPAC name of 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol (CID 13326121) is 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)C(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol?
The InChIKey is PGIPYNXYFKUSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl4O3/c1-18(2,3)16(23)17(24-14-6-4-10(19)8-12(14)21)25-15-7-5-11(20)9-13(15)22/h4-9,16-17,23H,1-3H3.
What are the key properties of 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol?
1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol has a molecular weight of 424.15 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 13326121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).