5-methyl-5-(4-methylphenoxy)hexanoic acid

C14H20O3 — CID 70564021

IUPAC5-methyl-5-(4-methylphenoxy)hexanoic acid
SMILESCc1ccc(OC(C)(C)CCCC(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-11-6-8-12(9-7-11)17-14(2,3)10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyTUUSPPQSPUTMAW-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.41
Rot. Bonds6

About 5-methyl-5-(4-methylphenoxy)hexanoic acid

5-methyl-5-(4-methylphenoxy)hexanoic acid (PubChem CID 70564021) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-methyl-5-(4-methylphenoxy)hexanoic acid.

Molecular Properties

Compound Name5-methyl-5-(4-methylphenoxy)hexanoic acid
PubChem CID70564021
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-methyl-5-(4-methylphenoxy)hexanoic acid
SMILESCc1ccc(OC(C)(C)CCCC(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-11-6-8-12(9-7-11)17-14(2,3)10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyTUUSPPQSPUTMAW-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-(2-methylpentan-2-yloxy)benzene
CID 163980020
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
dodecanedioic acid;1,4-xylene
CID 66586315
N-tert-butyl-3-methyl-3-(4-methylphenoxy)butanamide
CID 165032622
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene
CID 142305677
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689
4-(3,4-difluorophenoxy)-4-methylpentanoic acid
CID 82085388
hexanoic acid;1,4-xylene
CID 23205671
pentanedioic acid;toluene
CID 159822689
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-methylphenoxy)hexanoic acid?
The IUPAC name of 5-methyl-5-(4-methylphenoxy)hexanoic acid (CID 70564021) is 5-methyl-5-(4-methylphenoxy)hexanoic acid.
What is the SMILES notation for 5-methyl-5-(4-methylphenoxy)hexanoic acid?
The canonical SMILES for 5-methyl-5-(4-methylphenoxy)hexanoic acid is Cc1ccc(OC(C)(C)CCCC(=O)O)cc1.
What is the InChIKey of 5-methyl-5-(4-methylphenoxy)hexanoic acid?
The InChIKey is TUUSPPQSPUTMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-6-8-12(9-7-11)17-14(2,3)10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-5-(4-methylphenoxy)hexanoic acid?
5-methyl-5-(4-methylphenoxy)hexanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methylphenoxy)hexanoic acid is sourced from PubChem (CID 70564021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).