hexadecyl 4-iodobenzoate

C23H37IO2 — CID 68623259

IUPAChexadecyl 4-iodobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C23H37IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23(25)21-16-18-22(24)19-17-21/h16-19H,2-15,20H2,1H3
InChIKeyZKFRNBNJQLIUAC-UHFFFAOYSA-N
MW472.45 g/mol
LogP7.93
Rot. Bonds16

About hexadecyl 4-iodobenzoate

hexadecyl 4-iodobenzoate (PubChem CID 68623259) has the molecular formula C23H37IO2 and a molecular weight of 472.45 g/mol. Its IUPAC name is hexadecyl 4-iodobenzoate.

Molecular Properties

Compound Namehexadecyl 4-iodobenzoate
PubChem CID68623259
Molecular FormulaC23H37IO2
Molecular Weight472.45 g/mol
Exact Mass472.18
IUPAC Namehexadecyl 4-iodobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C23H37IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23(25)21-16-18-22(24)19-17-21/h16-19H,2-15,20H2,1H3
InChIKeyZKFRNBNJQLIUAC-UHFFFAOYSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
octadecyl 4-bromobenzoate
CID 543643
butane;docosyl 4-hydroxybenzoate
CID 175271638
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexyl benzoate
CID 23235
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-iodobenzoate?
The IUPAC name of hexadecyl 4-iodobenzoate (CID 68623259) is hexadecyl 4-iodobenzoate.
What is the SMILES notation for hexadecyl 4-iodobenzoate?
The canonical SMILES for hexadecyl 4-iodobenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(I)cc1.
What is the InChIKey of hexadecyl 4-iodobenzoate?
The InChIKey is ZKFRNBNJQLIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23(25)21-16-18-22(24)19-17-21/h16-19H,2-15,20H2,1H3.
What are the key properties of hexadecyl 4-iodobenzoate?
hexadecyl 4-iodobenzoate has a molecular weight of 472.45 g/mol, XLogP of 7.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-iodobenzoate is sourced from PubChem (CID 68623259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).