6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid

C17H26O2 — CID 66259564

IUPAC6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
SMILESCCC(C)(C)c1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C17H26O2/c1-4-17(2,3)15-12-10-14(11-13-15)8-6-5-7-9-16(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyHZYZESPUBOOKMJ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.56
Rot. Bonds8

About 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid

6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid (PubChem CID 66259564) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
PubChem CID66259564
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
SMILESCCC(C)(C)c1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C17H26O2/c1-4-17(2,3)15-12-10-14(11-13-15)8-6-5-7-9-16(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyHZYZESPUBOOKMJ-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-(4-iodophenyl)heptanoic acid
CID 177483295
6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66258604
10-(4-methylphenyl)decanoic acid
CID 54262490
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
15-phenylpentadecanoic acid
CID 2737151
6-(4-fluorophenyl)hexanoic acid
CID 14739735
N-tert-butyl-4-[4-(2-methylbutan-2-yl)phenyl]butan-1-amine
CID 66260180
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
The IUPAC name of 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid (CID 66259564) is 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid.
What is the SMILES notation for 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
The canonical SMILES for 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid is CCC(C)(C)c1ccc(CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
The InChIKey is HZYZESPUBOOKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-17(2,3)15-12-10-14(11-13-15)8-6-5-7-9-16(18)19/h10-13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid is sourced from PubChem (CID 66259564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).