butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate

C10H16ClIO4 — CID 139957330

IUPACbutyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
SMILESCCCCOC(=O)CC(CI)OC(=O)CCl
InChIInChI=1S/C10H16ClIO4/c1-2-3-4-15-9(13)5-8(7-12)16-10(14)6-11/h8H,2-7H2,1H3
InChIKeyXOTINWVKGMJBGG-UHFFFAOYSA-N
MW362.59 g/mol
LogP2.31
Rot. Bonds8

About butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate

butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate (PubChem CID 139957330) has the molecular formula C10H16ClIO4 and a molecular weight of 362.59 g/mol. Its IUPAC name is butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate.

Molecular Properties

Compound Namebutyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
PubChem CID139957330
Molecular FormulaC10H16ClIO4
Molecular Weight362.59 g/mol
Exact Mass361.98
IUPAC Namebutyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
SMILESCCCCOC(=O)CC(CI)OC(=O)CCl
InChIInChI=1S/C10H16ClIO4/c1-2-3-4-15-9(13)5-8(7-12)16-10(14)6-11/h8H,2-7H2,1H3
InChIKeyXOTINWVKGMJBGG-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
CID 139957401
pentyl 3-acetyloxy-4-iodobutanoate
CID 139957365
propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate
CID 139957282
butyl 3-acetyloxy-4-chlorobutanoate
CID 139957299
tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957300
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
sodium;dodecyl 2-chloroacetate;hydride
CID 175130022
butyl 3-iodopropanoate
CID 21163188
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930
3-butoxy-3-oxopropanoic acid
CID 21201188

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
The IUPAC name of butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate (CID 139957330) is butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate.
What is the SMILES notation for butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
The canonical SMILES for butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate is CCCCOC(=O)CC(CI)OC(=O)CCl.
What is the InChIKey of butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
The InChIKey is XOTINWVKGMJBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClIO4/c1-2-3-4-15-9(13)5-8(7-12)16-10(14)6-11/h8H,2-7H2,1H3.
What are the key properties of butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate has a molecular weight of 362.59 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate is sourced from PubChem (CID 139957330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).