butyl 3-acetyl-4-butoxy-5-iodobenzoate

C17H23IO4 — CID 10621907

IUPACbutyl 3-acetyl-4-butoxy-5-iodobenzoate
SMILESCCCCOC(=O)c1cc(I)c(OCCCC)c(C(C)=O)c1
InChIInChI=1S/C17H23IO4/c1-4-6-8-21-16-14(12(3)19)10-13(11-15(16)18)17(20)22-9-7-5-2/h10-11H,4-9H2,1-3H3
InChIKeyBGIOHKSBOGTQMJ-UHFFFAOYSA-N
MW418.27 g/mol
LogP4.63
Rot. Bonds9

About butyl 3-acetyl-4-butoxy-5-iodobenzoate

butyl 3-acetyl-4-butoxy-5-iodobenzoate (PubChem CID 10621907) has the molecular formula C17H23IO4 and a molecular weight of 418.27 g/mol. Its IUPAC name is butyl 3-acetyl-4-butoxy-5-iodobenzoate.

Molecular Properties

Compound Namebutyl 3-acetyl-4-butoxy-5-iodobenzoate
PubChem CID10621907
Molecular FormulaC17H23IO4
Molecular Weight418.27 g/mol
Exact Mass418.06
IUPAC Namebutyl 3-acetyl-4-butoxy-5-iodobenzoate
SMILESCCCCOC(=O)c1cc(I)c(OCCCC)c(C(C)=O)c1
InChIInChI=1S/C17H23IO4/c1-4-6-8-21-16-14(12(3)19)10-13(11-15(16)18)17(20)22-9-7-5-2/h10-11H,4-9H2,1-3H3
InChIKeyBGIOHKSBOGTQMJ-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-butoxy-3,5-diiodobenzamide
CID 24834301
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
pentyl 4-amino-3-iodobenzoate
CID 44829102
4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate
CID 10388072
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
octyl 3,4,5-trimethoxybenzoate
CID 54343365
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660

Frequently Asked Questions

What is the IUPAC name of butyl 3-acetyl-4-butoxy-5-iodobenzoate?
The IUPAC name of butyl 3-acetyl-4-butoxy-5-iodobenzoate (CID 10621907) is butyl 3-acetyl-4-butoxy-5-iodobenzoate.
What is the SMILES notation for butyl 3-acetyl-4-butoxy-5-iodobenzoate?
The canonical SMILES for butyl 3-acetyl-4-butoxy-5-iodobenzoate is CCCCOC(=O)c1cc(I)c(OCCCC)c(C(C)=O)c1.
What is the InChIKey of butyl 3-acetyl-4-butoxy-5-iodobenzoate?
The InChIKey is BGIOHKSBOGTQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IO4/c1-4-6-8-21-16-14(12(3)19)10-13(11-15(16)18)17(20)22-9-7-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of butyl 3-acetyl-4-butoxy-5-iodobenzoate?
butyl 3-acetyl-4-butoxy-5-iodobenzoate has a molecular weight of 418.27 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-acetyl-4-butoxy-5-iodobenzoate is sourced from PubChem (CID 10621907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).