3-carbonochloridoyloxybutyl propanoate

C8H13ClO4 — CID 154944662

IUPAC3-carbonochloridoyloxybutyl propanoate
SMILESCCC(=O)OCCC(C)OC(=O)Cl
InChIInChI=1S/C8H13ClO4/c1-3-7(10)12-5-4-6(2)13-8(9)11/h6H,3-5H2,1-2H3
InChIKeyYOVAYWGOTRQICK-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.09
Rot. Bonds5

About 3-carbonochloridoyloxybutyl propanoate

3-carbonochloridoyloxybutyl propanoate (PubChem CID 154944662) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is 3-carbonochloridoyloxybutyl propanoate.

Molecular Properties

Compound Name3-carbonochloridoyloxybutyl propanoate
PubChem CID154944662
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name3-carbonochloridoyloxybutyl propanoate
SMILESCCC(=O)OCCC(C)OC(=O)Cl
InChIInChI=1S/C8H13ClO4/c1-3-7(10)12-5-4-6(2)13-8(9)11/h6H,3-5H2,1-2H3
InChIKeyYOVAYWGOTRQICK-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methoxybutyl] propanoate
CID 102330926
[(2R)-4-carbonochloridoyloxybutan-2-yl] butanoate
CID 151730511
[(3R)-3-fluorobutyl] propanoate
CID 163735225
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
4-methoxybutan-2-yl propanoate
CID 145115324
[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate
CID 98104689
3-formylhexyl propanoate
CID 123908121
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
CID 162076358
3-(2-oxoethyl)hexyl propanoate
CID 88531012
hexan-2-yl propanoate
CID 54289868

Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoyloxybutyl propanoate?
The IUPAC name of 3-carbonochloridoyloxybutyl propanoate (CID 154944662) is 3-carbonochloridoyloxybutyl propanoate.
What is the SMILES notation for 3-carbonochloridoyloxybutyl propanoate?
The canonical SMILES for 3-carbonochloridoyloxybutyl propanoate is CCC(=O)OCCC(C)OC(=O)Cl.
What is the InChIKey of 3-carbonochloridoyloxybutyl propanoate?
The InChIKey is YOVAYWGOTRQICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-3-7(10)12-5-4-6(2)13-8(9)11/h6H,3-5H2,1-2H3.
What are the key properties of 3-carbonochloridoyloxybutyl propanoate?
3-carbonochloridoyloxybutyl propanoate has a molecular weight of 208.64 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoyloxybutyl propanoate is sourced from PubChem (CID 154944662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).