2-(4-docosoxyphenoxy)acetic acid

C30H52O4 — CID 139839551

IUPAC2-(4-docosoxyphenoxy)acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C30H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33-28-22-24-29(25-23-28)34-27-30(31)32/h22-25H,2-21,26-27H2,1H3,(H,31,32)
InChIKeyHYCGVBNTZOSQJR-UHFFFAOYSA-N
MW476.74 g/mol
LogP9.35
Rot. Bonds25

About 2-(4-docosoxyphenoxy)acetic acid

2-(4-docosoxyphenoxy)acetic acid (PubChem CID 139839551) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is 2-(4-docosoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-docosoxyphenoxy)acetic acid
PubChem CID139839551
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name2-(4-docosoxyphenoxy)acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C30H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33-28-22-24-29(25-23-28)34-27-30(31)32/h22-25H,2-21,26-27H2,1H3,(H,31,32)
InChIKeyHYCGVBNTZOSQJR-UHFFFAOYSA-N
XLogP9.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-octylphenoxy)acetic acid
CID 27145
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-decanoylphenoxy)acetic acid
CID 606645
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid
CID 11026231
ethane;4-octoxybenzoic acid
CID 144740890
2-(4-pentoxyanilino)acetic acid
CID 15310380
1,4-dipentoxybenzene
CID 18314717
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
2-(3-ethenyl-5-octoxyphenoxy)acetic acid
CID 101382750

Frequently Asked Questions

What is the IUPAC name of 2-(4-docosoxyphenoxy)acetic acid?
The IUPAC name of 2-(4-docosoxyphenoxy)acetic acid (CID 139839551) is 2-(4-docosoxyphenoxy)acetic acid.
What is the SMILES notation for 2-(4-docosoxyphenoxy)acetic acid?
The canonical SMILES for 2-(4-docosoxyphenoxy)acetic acid is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-(4-docosoxyphenoxy)acetic acid?
The InChIKey is HYCGVBNTZOSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33-28-22-24-29(25-23-28)34-27-30(31)32/h22-25H,2-21,26-27H2,1H3,(H,31,32).
What are the key properties of 2-(4-docosoxyphenoxy)acetic acid?
2-(4-docosoxyphenoxy)acetic acid has a molecular weight of 476.74 g/mol, XLogP of 9.35, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-docosoxyphenoxy)acetic acid is sourced from PubChem (CID 139839551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).