2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C28H38O4 — CID 58297720

IUPAC2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCCCCCCc1ccccc1C(=O)CCc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C28H38O4/c1-6-7-8-9-10-13-23-14-11-12-15-24(23)25(29)17-16-22-18-20(2)26(21(3)19-22)32-28(4,5)27(30)31/h11-12,14-15,18-19H,6-10,13,16-17H2,1-5H3,(H,30,31)
InChIKeyIZJQKAIOKJCQDY-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.87
Rot. Bonds13

About 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 58297720) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID58297720
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCCCCCCc1ccccc1C(=O)CCc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C28H38O4/c1-6-7-8-9-10-13-23-14-11-12-15-24(23)25(29)17-16-22-18-20(2)26(21(3)19-22)32-28(4,5)27(30)31/h11-12,14-15,18-19H,6-10,13,16-17H2,1-5H3,(H,30,31)
InChIKeyIZJQKAIOKJCQDY-UHFFFAOYSA-N
XLogP6.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.87
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

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CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-docosylbenzenecarboperoxoic acid
CID 90868590
phenyl-(2-tridecylphenyl)methanone
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1-(2-hexylphenyl)but-3-en-1-one
CID 174990996
2-octylbenzamide
CID 11148995
2-dodecylbenzenecarbothioic S-acid
CID 19748613
1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 58297720) is 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCCCCCCc1ccccc1C(=O)CCc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is IZJQKAIOKJCQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-6-7-8-9-10-13-23-14-11-12-15-24(23)25(29)17-16-22-18-20(2)26(21(3)19-22)32-28(4,5)27(30)31/h11-12,14-15,18-19H,6-10,13,16-17H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 438.61 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58297720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).