4-iodobutyl 2,2-dimethylpropanoate

C9H17IO2 — CID 11832941

IUPAC4-iodobutyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCI
InChIInChI=1S/C9H17IO2/c1-9(2,3)8(11)12-7-5-4-6-10/h4-7H2,1-3H3
InChIKeyMGIGUULSKMFMTP-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.79
Rot. Bonds4

About 4-iodobutyl 2,2-dimethylpropanoate

4-iodobutyl 2,2-dimethylpropanoate (PubChem CID 11832941) has the molecular formula C9H17IO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 4-iodobutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-iodobutyl 2,2-dimethylpropanoate
PubChem CID11832941
Molecular FormulaC9H17IO2
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Name4-iodobutyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCI
InChIInChI=1S/C9H17IO2/c1-9(2,3)8(11)12-7-5-4-6-10/h4-7H2,1-3H3
InChIKeyMGIGUULSKMFMTP-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl 2,2-dimethylpropanoate?
The IUPAC name of 4-iodobutyl 2,2-dimethylpropanoate (CID 11832941) is 4-iodobutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-iodobutyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-iodobutyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCI.
What is the InChIKey of 4-iodobutyl 2,2-dimethylpropanoate?
The InChIKey is MGIGUULSKMFMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IO2/c1-9(2,3)8(11)12-7-5-4-6-10/h4-7H2,1-3H3.
What are the key properties of 4-iodobutyl 2,2-dimethylpropanoate?
4-iodobutyl 2,2-dimethylpropanoate has a molecular weight of 284.14 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11832941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).