2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid

C40H71IO4 — CID 23357049

IUPAC2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid
SMILESCCCCCCCCc1c(CCCCCCCC)c(CCCCCCCC)c(I(=O)=O)c(CC(=O)O)c1CCCCCCCC
InChIInChI=1S/C40H71IO4/c1-5-9-13-17-21-25-29-34-35(30-26-22-18-14-10-6-2)37(32-28-24-20-16-12-8-4)40(41(44)45)38(33-39(42)43)36(34)31-27-23-19-15-11-7-3/h5-33H2,1-4H3,(H,42,43)
InChIKeyPMWTXVOPQPILIJ-UHFFFAOYSA-N
MW742.91 g/mol
LogP13.29
Rot. Bonds31

About 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid

2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid (PubChem CID 23357049) has the molecular formula C40H71IO4 and a molecular weight of 742.91 g/mol. Its IUPAC name is 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid
PubChem CID23357049
Molecular FormulaC40H71IO4
Molecular Weight742.91 g/mol
Exact Mass742.44
IUPAC Name2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid
SMILESCCCCCCCCc1c(CCCCCCCC)c(CCCCCCCC)c(I(=O)=O)c(CC(=O)O)c1CCCCCCCC
InChIInChI=1S/C40H71IO4/c1-5-9-13-17-21-25-29-34-35(30-26-22-18-14-10-6-2)37(32-28-24-20-16-12-8-4)40(41(44)45)38(33-39(42)43)36(34)31-27-23-19-15-11-7-3/h5-33H2,1-4H3,(H,42,43)
InChIKeyPMWTXVOPQPILIJ-UHFFFAOYSA-N
XLogP13.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid?
The IUPAC name of 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid (CID 23357049) is 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid.
What is the SMILES notation for 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid?
The canonical SMILES for 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid is CCCCCCCCc1c(CCCCCCCC)c(CCCCCCCC)c(I(=O)=O)c(CC(=O)O)c1CCCCCCCC.
What is the InChIKey of 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid?
The InChIKey is PMWTXVOPQPILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71IO4/c1-5-9-13-17-21-25-29-34-35(30-26-22-18-14-10-6-2)37(32-28-24-20-16-12-8-4)40(41(44)45)38(33-39(42)43)36(34)31-27-23-19-15-11-7-3/h5-33H2,1-4H3,(H,42,43).
What are the key properties of 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid?
2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid has a molecular weight of 742.91 g/mol, XLogP of 13.29, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid is sourced from PubChem (CID 23357049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).