2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid

C28H38O5 — CID 91504462

IUPAC2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid
SMILESCCCCCc1cc(CCC(=O)O)cc(-c2cc(CCCCC)cc(C(CO)C(=O)O)c2)c1
InChIInChI=1S/C28H38O5/c1-3-5-7-9-20-13-22(11-12-27(30)31)16-23(14-20)24-15-21(10-8-6-4-2)17-25(18-24)26(19-29)28(32)33/h13-18,26,29H,3-12,19H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyAABSDYARXROPSN-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.00
Rot. Bonds15

About 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid

2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid (PubChem CID 91504462) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid
PubChem CID91504462
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid
SMILESCCCCCc1cc(CCC(=O)O)cc(-c2cc(CCCCC)cc(C(CO)C(=O)O)c2)c1
InChIInChI=1S/C28H38O5/c1-3-5-7-9-20-13-22(11-12-27(30)31)16-23(14-20)24-15-21(10-8-6-4-2)17-25(18-24)26(19-29)28(32)33/h13-18,26,29H,3-12,19H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyAABSDYARXROPSN-UHFFFAOYSA-N
XLogP6.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
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CID 58963924
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CID 150677432
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
2-(4-nonylphenyl)octanedioic acid
CID 139433835
2-(3-hydroxy-5-pentylphenyl)propanoic acid
CID 66645368
3,5-dihexylbenzoic acid
CID 141246135
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-(3,5-dihexylphenyl)acetate
CID 140700736
2-octylazulene
CID 101406191

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid?
The IUPAC name of 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid (CID 91504462) is 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid is CCCCCc1cc(CCC(=O)O)cc(-c2cc(CCCCC)cc(C(CO)C(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid?
The InChIKey is AABSDYARXROPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-3-5-7-9-20-13-22(11-12-27(30)31)16-23(14-20)24-15-21(10-8-6-4-2)17-25(18-24)26(19-29)28(32)33/h13-18,26,29H,3-12,19H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid?
2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid has a molecular weight of 454.61 g/mol, XLogP of 6.00, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-carboxyethyl)-5-pentylphenyl]-5-pentylphenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 91504462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).