2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol

C14H21ClO — CID 28396

IUPAC2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H21ClO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3
InChIKeyCLYCAZNGUGDEBH-UHFFFAOYSA-N
MW240.77 g/mol
LogP4.76
Rot. Bonds2

About 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol

2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 28396) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID28396
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H21ClO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3
InChIKeyCLYCAZNGUGDEBH-UHFFFAOYSA-N
XLogP4.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 28396) is 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is CLYCAZNGUGDEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3.
What are the key properties of 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 240.77 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 28396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).