pentyl 3-acetyloxy-4-iodobutanoate

C11H19IO4 — CID 139957365

IUPACpentyl 3-acetyloxy-4-iodobutanoate
SMILESCCCCCOC(=O)CC(CI)OC(C)=O
InChIInChI=1S/C11H19IO4/c1-3-4-5-6-15-11(14)7-10(8-12)16-9(2)13/h10H,3-8H2,1-2H3
InChIKeyRCSDHDXBBMFBRZ-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.48
Rot. Bonds8

About pentyl 3-acetyloxy-4-iodobutanoate

pentyl 3-acetyloxy-4-iodobutanoate (PubChem CID 139957365) has the molecular formula C11H19IO4 and a molecular weight of 342.17 g/mol. Its IUPAC name is pentyl 3-acetyloxy-4-iodobutanoate.

Molecular Properties

Compound Namepentyl 3-acetyloxy-4-iodobutanoate
PubChem CID139957365
Molecular FormulaC11H19IO4
Molecular Weight342.17 g/mol
Exact Mass342.03
IUPAC Namepentyl 3-acetyloxy-4-iodobutanoate
SMILESCCCCCOC(=O)CC(CI)OC(C)=O
InChIInChI=1S/C11H19IO4/c1-3-4-5-6-15-11(14)7-10(8-12)16-9(2)13/h10H,3-8H2,1-2H3
InChIKeyRCSDHDXBBMFBRZ-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.48
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
butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957330
butyl 3-acetyloxy-4-chlorobutanoate
CID 139957299
decyl 3-acetyloxybutanoate
CID 162352833
1-iodohexan-2-yl acetate
CID 11184782
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
heptyl 4-amino-3-methoxybutanoate
CID 103158108
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
[(4R)-4-acetyloxydecyl] acetate
CID 87160095

Frequently Asked Questions

What is the IUPAC name of pentyl 3-acetyloxy-4-iodobutanoate?
The IUPAC name of pentyl 3-acetyloxy-4-iodobutanoate (CID 139957365) is pentyl 3-acetyloxy-4-iodobutanoate.
What is the SMILES notation for pentyl 3-acetyloxy-4-iodobutanoate?
The canonical SMILES for pentyl 3-acetyloxy-4-iodobutanoate is CCCCCOC(=O)CC(CI)OC(C)=O.
What is the InChIKey of pentyl 3-acetyloxy-4-iodobutanoate?
The InChIKey is RCSDHDXBBMFBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO4/c1-3-4-5-6-15-11(14)7-10(8-12)16-9(2)13/h10H,3-8H2,1-2H3.
What are the key properties of pentyl 3-acetyloxy-4-iodobutanoate?
pentyl 3-acetyloxy-4-iodobutanoate has a molecular weight of 342.17 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-acetyloxy-4-iodobutanoate is sourced from PubChem (CID 139957365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).