2-(4-decanoylphenoxy)acetic acid

C18H26O4 — CID 606645

IUPAC2-(4-decanoylphenoxy)acetic acid
SMILESCCCCCCCCCC(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-17(19)15-10-12-16(13-11-15)22-14-18(20)21/h10-13H,2-9,14H2,1H3,(H,20,21)
InChIKeyKOSPZTMGSXASNE-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.47
Rot. Bonds12

About 2-(4-decanoylphenoxy)acetic acid

2-(4-decanoylphenoxy)acetic acid (PubChem CID 606645) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(4-decanoylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-decanoylphenoxy)acetic acid
PubChem CID606645
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-(4-decanoylphenoxy)acetic acid
SMILESCCCCCCCCCC(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-17(19)15-10-12-16(13-11-15)22-14-18(20)21/h10-13H,2-9,14H2,1H3,(H,20,21)
InChIKeyKOSPZTMGSXASNE-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.47
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-nonanoylphenoxy)acetic acid
CID 139757126
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585

Frequently Asked Questions

What is the IUPAC name of 2-(4-decanoylphenoxy)acetic acid?
The IUPAC name of 2-(4-decanoylphenoxy)acetic acid (CID 606645) is 2-(4-decanoylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-decanoylphenoxy)acetic acid?
The canonical SMILES for 2-(4-decanoylphenoxy)acetic acid is CCCCCCCCCC(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-(4-decanoylphenoxy)acetic acid?
The InChIKey is KOSPZTMGSXASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-17(19)15-10-12-16(13-11-15)22-14-18(20)21/h10-13H,2-9,14H2,1H3,(H,20,21).
What are the key properties of 2-(4-decanoylphenoxy)acetic acid?
2-(4-decanoylphenoxy)acetic acid has a molecular weight of 306.40 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decanoylphenoxy)acetic acid is sourced from PubChem (CID 606645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).