4-iodobutyl propanoate

C7H13IO2 — CID 11780110

IUPAC4-iodobutyl propanoate
SMILESCCC(=O)OCCCCI
InChIInChI=1S/C7H13IO2/c1-2-7(9)10-6-4-3-5-8/h2-6H2,1H3
InChIKeyYHCUTVGHZUBSOY-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.15
Rot. Bonds5

About 4-iodobutyl propanoate

4-iodobutyl propanoate (PubChem CID 11780110) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is 4-iodobutyl propanoate.

Molecular Properties

Compound Name4-iodobutyl propanoate
PubChem CID11780110
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Name4-iodobutyl propanoate
SMILESCCC(=O)OCCCCI
InChIInChI=1S/C7H13IO2/c1-2-7(9)10-6-4-3-5-8/h2-6H2,1H3
InChIKeyYHCUTVGHZUBSOY-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 52.15
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'}

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Related Compounds

14-propanoyloxytetradecyl propanoate
CID 100931915
pentyl propanoate;hydrofluoride
CID 174645674
4-propanoyloxybutyl propanoate
CID 58069301
9-hydroxynonyl propanoate
CID 90020173
3-aminopropyl propanoate;hydrochloride
CID 91621397
octyl propanoate;propanoic acid
CID 87090257
2-hydroxyethyl propanoate;2-iodoethanol;propanoic acid
CID 157337813
azane;dodecyl propanoate;propanoic acid
CID 87327250
butane-2,3-diol;pentyl propanoate
CID 21327819
butyl acetate;butyl propanoate
CID 146454532
butyl 3-iodopropanoate
CID 21163188
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576

Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl propanoate?
The IUPAC name of 4-iodobutyl propanoate (CID 11780110) is 4-iodobutyl propanoate.
What is the SMILES notation for 4-iodobutyl propanoate?
The canonical SMILES for 4-iodobutyl propanoate is CCC(=O)OCCCCI.
What is the InChIKey of 4-iodobutyl propanoate?
The InChIKey is YHCUTVGHZUBSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-2-7(9)10-6-4-3-5-8/h2-6H2,1H3.
What are the key properties of 4-iodobutyl propanoate?
4-iodobutyl propanoate has a molecular weight of 256.08 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl propanoate is sourced from PubChem (CID 11780110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).