2-iodyl-3,5-dioctadecylbenzoic acid

C43H77IO4 — CID 23357330

IUPAC2-iodyl-3,5-dioctadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C43H77IO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-40(42(44(47)48)41(38-39)43(45)46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,45,46)
InChIKeyIEIWPCREJYOQEN-UHFFFAOYSA-N
MW784.99 g/mol
LogP15.36
Rot. Bonds36

About 2-iodyl-3,5-dioctadecylbenzoic acid

2-iodyl-3,5-dioctadecylbenzoic acid (PubChem CID 23357330) has the molecular formula C43H77IO4 and a molecular weight of 784.99 g/mol. Its IUPAC name is 2-iodyl-3,5-dioctadecylbenzoic acid.

Molecular Properties

Compound Name2-iodyl-3,5-dioctadecylbenzoic acid
PubChem CID23357330
Molecular FormulaC43H77IO4
Molecular Weight784.99 g/mol
Exact Mass784.49
IUPAC Name2-iodyl-3,5-dioctadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C43H77IO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-40(42(44(47)48)41(38-39)43(45)46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,45,46)
InChIKeyIEIWPCREJYOQEN-UHFFFAOYSA-N
XLogP15.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 515.36
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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Related Compounds

2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
2-iodyl-3,5-dioctadecylbenzenesulfonic acid
CID 23357737
3,5-dioctylphthalic acid;pyridine
CID 174584296
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
4-butyl-2,6-didodecylphenol
CID 66619638
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918

Frequently Asked Questions

What is the IUPAC name of 2-iodyl-3,5-dioctadecylbenzoic acid?
The IUPAC name of 2-iodyl-3,5-dioctadecylbenzoic acid (CID 23357330) is 2-iodyl-3,5-dioctadecylbenzoic acid.
What is the SMILES notation for 2-iodyl-3,5-dioctadecylbenzoic acid?
The canonical SMILES for 2-iodyl-3,5-dioctadecylbenzoic acid is CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)c(C(=O)O)c1.
What is the InChIKey of 2-iodyl-3,5-dioctadecylbenzoic acid?
The InChIKey is IEIWPCREJYOQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77IO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-40(42(44(47)48)41(38-39)43(45)46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,45,46).
What are the key properties of 2-iodyl-3,5-dioctadecylbenzoic acid?
2-iodyl-3,5-dioctadecylbenzoic acid has a molecular weight of 784.99 g/mol, XLogP of 15.36, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-3,5-dioctadecylbenzoic acid is sourced from PubChem (CID 23357330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).