(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate

C13H23IO4 — CID 139957401

IUPAC(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
SMILESCCCCOC(=O)CC(CI)OC(=O)CCCC
InChIInChI=1S/C13H23IO4/c1-3-5-7-12(15)18-11(10-14)9-13(16)17-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyUWEPEJUUJPFBFG-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.26
Rot. Bonds10

About (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate

(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate (PubChem CID 139957401) has the molecular formula C13H23IO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate.

Molecular Properties

Compound Name(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
PubChem CID139957401
Molecular FormulaC13H23IO4
Molecular Weight370.23 g/mol
Exact Mass370.06
IUPAC Name(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
SMILESCCCCOC(=O)CC(CI)OC(=O)CCCC
InChIInChI=1S/C13H23IO4/c1-3-5-7-12(15)18-11(10-14)9-13(16)17-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyUWEPEJUUJPFBFG-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.26
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

butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957330
pentyl 3-acetyloxy-4-iodobutanoate
CID 139957365
(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930
(2-dodecanoyloxy-3-iodopropyl) dodecanoate
CID 176888167
(1-oxo-1-propoxypentan-3-yl) nonanoate
CID 19889262
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
butyl 3-iodopropanoate
CID 21163188
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate?
The IUPAC name of (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate (CID 139957401) is (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate.
What is the SMILES notation for (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate?
The canonical SMILES for (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate is CCCCOC(=O)CC(CI)OC(=O)CCCC.
What is the InChIKey of (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate?
The InChIKey is UWEPEJUUJPFBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO4/c1-3-5-7-12(15)18-11(10-14)9-13(16)17-8-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate?
(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate has a molecular weight of 370.23 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate is sourced from PubChem (CID 139957401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).