2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid

C27H38O6 — CID 70198892

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)cc1.Cc1ccc(C(C)C)c(OCC(=O)O)c1
InChIInChI=1S/C15H22O3.C12H16O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17;1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,2-7,12H2,1H3,(H,16,17);4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyHCUFVSYVPWYHJF-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.71
Rot. Bonds13

About 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid

2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid (PubChem CID 70198892) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
PubChem CID70198892
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)cc1.Cc1ccc(C(C)C)c(OCC(=O)O)c1
InChIInChI=1S/C15H22O3.C12H16O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17;1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,2-7,12H2,1H3,(H,16,17);4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyHCUFVSYVPWYHJF-UHFFFAOYSA-N
XLogP6.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-octoxybenzoic acid
CID 144740890
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(4-propanoylphenoxy)acetohydrazide
CID 4811488
4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid
CID 70199165
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
N'-butyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 4213436
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid (CID 70198892) is 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid is CCCCCCCCOc1ccc(C(=O)O)cc1.Cc1ccc(C(C)C)c(OCC(=O)O)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid?
The InChIKey is HCUFVSYVPWYHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C12H16O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17;1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,2-7,12H2,1H3,(H,16,17);4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid?
2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid has a molecular weight of 458.60 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid is sourced from PubChem (CID 70198892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).