2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid

C16H24O3 — CID 4058495

IUPAC2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
SMILESCC(C)(C)CCCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H24O3/c1-16(2,3)11-5-4-6-13-7-9-14(10-8-13)19-12-15(17)18/h7-10H,4-6,11-12H2,1-3H3,(H,17,18)
InChIKeyMESCMBVIFMDQTB-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid

2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid (PubChem CID 4058495) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
PubChem CID4058495
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
SMILESCC(C)(C)CCCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H24O3/c1-16(2,3)11-5-4-6-13-7-9-14(10-8-13)19-12-15(17)18/h7-10H,4-6,11-12H2,1-3H3,(H,17,18)
InChIKeyMESCMBVIFMDQTB-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenoxy)acetic acid
CID 27145
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene
CID 167387215
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
27,27-dimethyloctacosylbenzene
CID 140589361
chloromethane;2-phenoxyacetic acid
CID 157255542
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid (CID 4058495) is 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid is CC(C)(C)CCCCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid?
The InChIKey is MESCMBVIFMDQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-16(2,3)11-5-4-6-13-7-9-14(10-8-13)19-12-15(17)18/h7-10H,4-6,11-12H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid?
2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid has a molecular weight of 264.37 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid is sourced from PubChem (CID 4058495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).