butyl 3-iodopropanoate

C7H13IO2 — CID 21163188

IUPACbutyl 3-iodopropanoate
SMILESCCCCOC(=O)CCI
InChIInChI=1S/C7H13IO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3
InChIKeyGFBSJOIIEKBRHY-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.15
Rot. Bonds5

About butyl 3-iodopropanoate

butyl 3-iodopropanoate (PubChem CID 21163188) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is butyl 3-iodopropanoate.

Molecular Properties

Compound Namebutyl 3-iodopropanoate
PubChem CID21163188
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Namebutyl 3-iodopropanoate
SMILESCCCCOC(=O)CCI
InChIInChI=1S/C7H13IO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3
InChIKeyGFBSJOIIEKBRHY-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

dibutyl heptadecanedioate
CID 87117348
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
CID 87348083
CID 87348083

Frequently Asked Questions

What is the IUPAC name of butyl 3-iodopropanoate?
The IUPAC name of butyl 3-iodopropanoate (CID 21163188) is butyl 3-iodopropanoate.
What is the SMILES notation for butyl 3-iodopropanoate?
The canonical SMILES for butyl 3-iodopropanoate is CCCCOC(=O)CCI.
What is the InChIKey of butyl 3-iodopropanoate?
The InChIKey is GFBSJOIIEKBRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3.
What are the key properties of butyl 3-iodopropanoate?
butyl 3-iodopropanoate 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 butyl 3-iodopropanoate is sourced from PubChem (CID 21163188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).