4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate

C19H29IO3 — CID 10388072

IUPAC4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate
SMILESCCCCCCOc1c(C)cc(C(=O)OCCCCI)cc1C
InChIInChI=1S/C19H29IO3/c1-4-5-6-8-11-22-18-15(2)13-17(14-16(18)3)19(21)23-12-9-7-10-20/h13-14H,4-12H2,1-3H3
InChIKeyGDEWHCSSMOHKCQ-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.63
Rot. Bonds11

About 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate

4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate (PubChem CID 10388072) has the molecular formula C19H29IO3 and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate.

Molecular Properties

Compound Name4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate
PubChem CID10388072
Molecular FormulaC19H29IO3
Molecular Weight432.34 g/mol
Exact Mass432.12
IUPAC Name4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate
SMILESCCCCCCOc1c(C)cc(C(=O)OCCCCI)cc1C
InChIInChI=1S/C19H29IO3/c1-4-5-6-8-11-22-18-15(2)13-17(14-16(18)3)19(21)23-12-9-7-10-20/h13-14H,4-12H2,1-3H3
InChIKeyGDEWHCSSMOHKCQ-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexyl 3,4-dimethylbenzoate
CID 91752170
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
nonyl 4-amino-3-methylbenzoate
CID 63450150
decyl 3,5-diaminobenzoate
CID 22501528
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488

Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate?
The IUPAC name of 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate (CID 10388072) is 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate.
What is the SMILES notation for 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate?
The canonical SMILES for 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate is CCCCCCOc1c(C)cc(C(=O)OCCCCI)cc1C.
What is the InChIKey of 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate?
The InChIKey is GDEWHCSSMOHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IO3/c1-4-5-6-8-11-22-18-15(2)13-17(14-16(18)3)19(21)23-12-9-7-10-20/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate?
4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate has a molecular weight of 432.34 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate is sourced from PubChem (CID 10388072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).