5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid

C24H38O6 — CID 11026231

IUPAC5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COCCCCC(=O)O)cc1
InChIInChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-10-18-29-22-13-15-23(16-14-22)30-20-21(25)19-28-17-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27)
InChIKeyTWXOWVWMJBNIRD-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.43
Rot. Bonds20

About 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid

5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid (PubChem CID 11026231) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid
PubChem CID11026231
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COCCCCC(=O)O)cc1
InChIInChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-10-18-29-22-13-15-23(16-14-22)30-20-21(25)19-28-17-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27)
InChIKeyTWXOWVWMJBNIRD-UHFFFAOYSA-N
XLogP5.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 139839551
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
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CID 89280169
1-hexoxyundecan-2-one
CID 57063853
ethane;4-octoxybenzoic acid
CID 144740890
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
9-phenoxynonanoic acid
CID 15887638
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid?
The IUPAC name of 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid (CID 11026231) is 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid.
What is the SMILES notation for 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid?
The canonical SMILES for 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid is CCCCCCCCCCOc1ccc(OCC(=O)COCCCCC(=O)O)cc1.
What is the InChIKey of 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid?
The InChIKey is TWXOWVWMJBNIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-10-18-29-22-13-15-23(16-14-22)30-20-21(25)19-28-17-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27).
What are the key properties of 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid?
5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid has a molecular weight of 422.56 g/mol, XLogP of 5.43, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid is sourced from PubChem (CID 11026231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).