4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid

C56H86O4 — CID 126649811

IUPAC4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid
SMILESCCCCCCCCCCCCC(CCC(=O)O)(c1ccccc1)C(C)(C)c1ccc(C(C)(C)C(CCCCCCCCCCCC)(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C56H86O4/c1-7-9-11-13-15-17-19-21-23-31-43-55(45-41-51(57)58,49-33-27-25-28-34-49)53(3,4)47-37-39-48(40-38-47)54(5,6)56(46-42-52(59)60,50-35-29-26-30-36-50)44-32-24-22-20-18-16-14-12-10-8-2/h25-30,33-40H,7-24,31-32,41-46H2,1-6H3,(H,57,58)(H,59,60)
InChIKeyUWODCYQSCDUCRQ-UHFFFAOYSA-N
MW823.30 g/mol
LogP16.47
Rot. Bonds34

About 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid

4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid (PubChem CID 126649811) has the molecular formula C56H86O4 and a molecular weight of 823.30 g/mol. Its IUPAC name is 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid.

Molecular Properties

Compound Name4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid
PubChem CID126649811
Molecular FormulaC56H86O4
Molecular Weight823.30 g/mol
Exact Mass822.65
IUPAC Name4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid
SMILESCCCCCCCCCCCCC(CCC(=O)O)(c1ccccc1)C(C)(C)c1ccc(C(C)(C)C(CCCCCCCCCCCC)(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C56H86O4/c1-7-9-11-13-15-17-19-21-23-31-43-55(45-41-51(57)58,49-33-27-25-28-34-49)53(3,4)47-37-39-48(40-38-47)54(5,6)56(46-42-52(59)60,50-35-29-26-30-36-50)44-32-24-22-20-18-16-14-12-10-8-2/h25-30,33-40H,7-24,31-32,41-46H2,1-6H3,(H,57,58)(H,59,60)
InChIKeyUWODCYQSCDUCRQ-UHFFFAOYSA-N
XLogP16.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.30
LogP ≤ 516.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid with MolForge

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Related Compounds

2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2,2-diphenyltridecan-7-one
CID 91284823
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
2-butyl-2-phenylpentanedioic acid
CID 67892428
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
4,4-bis(4-hydroxyphenyl)heptadecanoic acid
CID 68655548
(5,6-diethyl-6-phenyldecan-5-yl)benzene
CID 10545838
2-nonyl-2-phenylpropanedioic acid
CID 70554602
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
2-methyl-2-phenylicosanal
CID 174730762

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid?
The IUPAC name of 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid (CID 126649811) is 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid.
What is the SMILES notation for 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid?
The canonical SMILES for 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid is CCCCCCCCCCCCC(CCC(=O)O)(c1ccccc1)C(C)(C)c1ccc(C(C)(C)C(CCCCCCCCCCCC)(CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid?
The InChIKey is UWODCYQSCDUCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86O4/c1-7-9-11-13-15-17-19-21-23-31-43-55(45-41-51(57)58,49-33-27-25-28-34-49)53(3,4)47-37-39-48(40-38-47)54(5,6)56(46-42-52(59)60,50-35-29-26-30-36-50)44-32-24-22-20-18-16-14-12-10-8-2/h25-30,33-40H,7-24,31-32,41-46H2,1-6H3,(H,57,58)(H,59,60).
What are the key properties of 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid?
4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid has a molecular weight of 823.30 g/mol, XLogP of 16.47, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid is sourced from PubChem (CID 126649811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).