2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid

C16H23ClO3 — CID 141317147

IUPAC2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(Cl)C(=O)O)cc1
InChIInChI=1S/C16H23ClO3/c1-15(2,3)10-16(4,5)11-6-8-12(9-7-11)20-13(17)14(18)19/h6-9,13H,10H2,1-5H3,(H,18,19)
InChIKeyCDSLLQVJRHLPJZ-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.43
Rot. Bonds5

About 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid

2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid (PubChem CID 141317147) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
PubChem CID141317147
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(Cl)C(=O)O)cc1
InChIInChI=1S/C16H23ClO3/c1-15(2,3)10-16(4,5)11-6-8-12(9-7-11)20-13(17)14(18)19/h6-9,13H,10H2,1-5H3,(H,18,19)
InChIKeyCDSLLQVJRHLPJZ-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
CID 67908291
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 174761695
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
CID 150310481
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid
CID 172692089
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid (CID 141317147) is 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid is CC(C)(C)CC(C)(C)c1ccc(OC(Cl)C(=O)O)cc1.
What is the InChIKey of 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid?
The InChIKey is CDSLLQVJRHLPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-15(2,3)10-16(4,5)11-6-8-12(9-7-11)20-13(17)14(18)19/h6-9,13H,10H2,1-5H3,(H,18,19).
What are the key properties of 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid?
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid has a molecular weight of 298.81 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 141317147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).