4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol

C14H21ClO — CID 82117476

IUPAC4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol
SMILESCc1cc(C)c(C)c(C(O)CCCCl)c1C
InChIInChI=1S/C14H21ClO/c1-9-8-10(2)12(4)14(11(9)3)13(16)6-5-7-15/h8,13,16H,5-7H2,1-4H3
InChIKeyXGEXPCVVBPNVNU-UHFFFAOYSA-N
MW240.77 g/mol
LogP3.97
Rot. Bonds4

About 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol

4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol (PubChem CID 82117476) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol.

Molecular Properties

Compound Name4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol
PubChem CID82117476
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol
SMILESCc1cc(C)c(C)c(C(O)CCCCl)c1C
InChIInChI=1S/C14H21ClO/c1-9-8-10(2)12(4)14(11(9)3)13(16)6-5-7-15/h8,13,16H,5-7H2,1-4H3
InChIKeyXGEXPCVVBPNVNU-UHFFFAOYSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethylbenzyl alcohol
CID 23407
2,4-Dimethylbenzyl alcohol
CID 27809
2,4,6-Trimethylbenzyl alcohol
CID 20139
(1R)-3-chloro-1-phenylpropan-1-ol
CID 642409
(S)-(-)-3-Chloro-1-phenyl-1-propanol
CID 2777894
(2,3-Dimethylphenyl)methanol
CID 96208
1-(2,4-Dimethylphenyl)ethanol
CID 21475
2,4,5-Trimethylbenzyl alcohol
CID 583494
(2,6-Dimethylphenyl)methanol
CID 186748
2-Chloro-1-phenylethanol
CID 92898
alpha,2,5-Trimethylbenzenemethanol
CID 118010
3-Chloro-1-phenylpropanol
CID 572064

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol?
The IUPAC name of 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol (CID 82117476) is 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol.
What is the SMILES notation for 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol?
The canonical SMILES for 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol is Cc1cc(C)c(C)c(C(O)CCCCl)c1C.
What is the InChIKey of 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol?
The InChIKey is XGEXPCVVBPNVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-9-8-10(2)12(4)14(11(9)3)13(16)6-5-7-15/h8,13,16H,5-7H2,1-4H3.
What are the key properties of 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol?
4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol has a molecular weight of 240.77 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol is sourced from PubChem (CID 82117476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).