1-iododecyl acetate

C12H23IO2 — CID 155063034

IUPAC1-iododecyl acetate
SMILESCCCCCCCCCC(I)OC(C)=O
InChIInChI=1S/C12H23IO2/c1-3-4-5-6-7-8-9-10-12(13)15-11(2)14/h12H,3-10H2,1-2H3
InChIKeyLYEQYJROYQKGRW-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.45
Rot. Bonds9

About 1-iododecyl acetate

1-iododecyl acetate (PubChem CID 155063034) has the molecular formula C12H23IO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-iododecyl acetate.

Molecular Properties

Compound Name1-iododecyl acetate
PubChem CID155063034
Molecular FormulaC12H23IO2
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Name1-iododecyl acetate
SMILESCCCCCCCCCC(I)OC(C)=O
InChIInChI=1S/C12H23IO2/c1-3-4-5-6-7-8-9-10-12(13)15-11(2)14/h12H,3-10H2,1-2H3
InChIKeyLYEQYJROYQKGRW-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.45
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

bis(1-iodoheptadecyl) carbonate
CID 165175402
1-acetyloxytetradecyl acetate
CID 88785738
1-iodotridecyl prop-2-enoate
CID 90218413
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
[(3S)-nonan-3-yl] acetate
CID 76967958
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
1-acetyloxydecyl heptanoate
CID 87914473

Frequently Asked Questions

What is the IUPAC name of 1-iododecyl acetate?
The IUPAC name of 1-iododecyl acetate (CID 155063034) is 1-iododecyl acetate.
What is the SMILES notation for 1-iododecyl acetate?
The canonical SMILES for 1-iododecyl acetate is CCCCCCCCCC(I)OC(C)=O.
What is the InChIKey of 1-iododecyl acetate?
The InChIKey is LYEQYJROYQKGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO2/c1-3-4-5-6-7-8-9-10-12(13)15-11(2)14/h12H,3-10H2,1-2H3.
What are the key properties of 1-iododecyl acetate?
1-iododecyl acetate has a molecular weight of 326.22 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iododecyl acetate is sourced from PubChem (CID 155063034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).