3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid

C17H26O3 — CID 16778263

IUPAC3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-16(2,3)12-17(4,5)13-6-8-14(9-7-13)20-11-10-15(18)19/h6-9H,10-12H2,1-5H3,(H,18,19)
InChIKeyNNIHJOKMQWDXKJ-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.25
Rot. Bonds6

About 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid

3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (PubChem CID 16778263) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
PubChem CID16778263
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-16(2,3)12-17(4,5)13-6-8-14(9-7-13)20-11-10-15(18)19/h6-9H,10-12H2,1-5H3,(H,18,19)
InChIKeyNNIHJOKMQWDXKJ-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)phenoxy]propanoic acid
CID 172634530
3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
CID 102176985
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
CID 22681637
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (CID 16778263) is 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is CC(C)(C)CC(C)(C)c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The InChIKey is NNIHJOKMQWDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)12-17(4,5)13-6-8-14(9-7-13)20-11-10-15(18)19/h6-9H,10-12H2,1-5H3,(H,18,19).
What are the key properties of 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 16778263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).