2-(4-hexanoyl-2-methoxyphenoxy)acetic acid

C15H20O5 — CID 154164462

IUPAC2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
SMILESCCCCCC(=O)c1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C15H20O5/c1-3-4-5-6-12(16)11-7-8-13(14(9-11)19-2)20-10-15(17)18/h7-9H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyVABWHNUGXXQBBM-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.92
Rot. Bonds9

About 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid

2-(4-hexanoyl-2-methoxyphenoxy)acetic acid (PubChem CID 154164462) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
PubChem CID154164462
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
SMILESCCCCCC(=O)c1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C15H20O5/c1-3-4-5-6-12(16)11-7-8-13(14(9-11)19-2)20-10-15(17)18/h7-9H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyVABWHNUGXXQBBM-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
CID 59869376
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid?
The IUPAC name of 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid (CID 154164462) is 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid.
What is the SMILES notation for 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid?
The canonical SMILES for 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid is CCCCCC(=O)c1ccc(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid?
The InChIKey is VABWHNUGXXQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-4-5-6-12(16)11-7-8-13(14(9-11)19-2)20-10-15(17)18/h7-9H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid?
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexanoyl-2-methoxyphenoxy)acetic acid is sourced from PubChem (CID 154164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).