2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid

C17H25ClO3 — CID 67633723

IUPAC2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid
SMILESCCCCC(CC)Cc1c(Cl)ccc(OCC(=O)O)c1C
InChIInChI=1S/C17H25ClO3/c1-4-6-7-13(5-2)10-14-12(3)16(9-8-15(14)18)21-11-17(19)20/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyNNKOVULNPSQPFV-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.87
Rot. Bonds9

About 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid

2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid (PubChem CID 67633723) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid
PubChem CID67633723
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid
SMILESCCCCC(CC)Cc1c(Cl)ccc(OCC(=O)O)c1C
InChIInChI=1S/C17H25ClO3/c1-4-6-7-13(5-2)10-14-12(3)16(9-8-15(14)18)21-11-17(19)20/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyNNKOVULNPSQPFV-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-ethylhexyl] 2-(2,4-dichlorophenoxy)acetate
CID 86308559
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate
CID 66887191
[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphite
CID 70577163
2-(2-ethylhexoxy)acetic acid
CID 11651287
1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid
CID 150766906
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
CID 53318156
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
CID 174751806

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid (CID 67633723) is 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid is CCCCC(CC)Cc1c(Cl)ccc(OCC(=O)O)c1C.
What is the InChIKey of 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid?
The InChIKey is NNKOVULNPSQPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-4-6-7-13(5-2)10-14-12(3)16(9-8-15(14)18)21-11-17(19)20/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid?
2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid has a molecular weight of 312.84 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid is sourced from PubChem (CID 67633723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).