5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid

C23H38O3 — CID 142267675

IUPAC5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
SMILESCCCCCCCCOc1ccc(CCCC(CCC)C(=O)O)cc1C
InChIInChI=1S/C23H38O3/c1-4-6-7-8-9-10-17-26-22-16-15-20(18-19(22)3)13-11-14-21(12-5-2)23(24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,24,25)
InChIKeyUMCZADCWJOUHPA-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.56
Rot. Bonds15

About 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid

5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid (PubChem CID 142267675) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid.

Molecular Properties

Compound Name5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
PubChem CID142267675
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
SMILESCCCCCCCCOc1ccc(CCCC(CCC)C(=O)O)cc1C
InChIInChI=1S/C23H38O3/c1-4-6-7-8-9-10-17-26-22-16-15-20(18-19(22)3)13-11-14-21(12-5-2)23(24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,24,25)
InChIKeyUMCZADCWJOUHPA-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.56
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

4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
CID 175457388
2-propylhexadecanoic acid
CID 10040360
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
1-(4-bromobutoxy)-2-methyl-4-propylbenzene
CID 22367705
4-(2,4-dimethylphenoxy)-2-ethylbutanoic acid
CID 112511294

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid?
The IUPAC name of 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid (CID 142267675) is 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid.
What is the SMILES notation for 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid?
The canonical SMILES for 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid is CCCCCCCCOc1ccc(CCCC(CCC)C(=O)O)cc1C.
What is the InChIKey of 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid?
The InChIKey is UMCZADCWJOUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-6-7-8-9-10-17-26-22-16-15-20(18-19(22)3)13-11-14-21(12-5-2)23(24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,24,25).
What are the key properties of 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid?
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid has a molecular weight of 362.55 g/mol, XLogP of 6.56, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid is sourced from PubChem (CID 142267675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).