(2-acetyloxy-5-bromopentyl) acetate

C9H15BrO4 — CID 72961243

IUPAC(2-acetyloxy-5-bromopentyl) acetate
SMILESCC(=O)OCC(CCCBr)OC(C)=O
InChIInChI=1S/C9H15BrO4/c1-7(11)13-6-9(4-3-5-10)14-8(2)12/h9H,3-6H2,1-2H3
InChIKeyIGKBENHDYFEIKM-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.66
Rot. Bonds6

About (2-acetyloxy-5-bromopentyl) acetate

(2-acetyloxy-5-bromopentyl) acetate (PubChem CID 72961243) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is (2-acetyloxy-5-bromopentyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-5-bromopentyl) acetate
PubChem CID72961243
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Name(2-acetyloxy-5-bromopentyl) acetate
SMILESCC(=O)OCC(CCCBr)OC(C)=O
InChIInChI=1S/C9H15BrO4/c1-7(11)13-6-9(4-3-5-10)14-8(2)12/h9H,3-6H2,1-2H3
InChIKeyIGKBENHDYFEIKM-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
(2-acetyloxy-6-hydroxyhexyl) acetate
CID 12014749
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
CID 175436595
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
CID 11821965
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-bromopentyl) acetate?
The IUPAC name of (2-acetyloxy-5-bromopentyl) acetate (CID 72961243) is (2-acetyloxy-5-bromopentyl) acetate.
What is the SMILES notation for (2-acetyloxy-5-bromopentyl) acetate?
The canonical SMILES for (2-acetyloxy-5-bromopentyl) acetate is CC(=O)OCC(CCCBr)OC(C)=O.
What is the InChIKey of (2-acetyloxy-5-bromopentyl) acetate?
The InChIKey is IGKBENHDYFEIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-7(11)13-6-9(4-3-5-10)14-8(2)12/h9H,3-6H2,1-2H3.
What are the key properties of (2-acetyloxy-5-bromopentyl) acetate?
(2-acetyloxy-5-bromopentyl) acetate has a molecular weight of 267.12 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-bromopentyl) acetate is sourced from PubChem (CID 72961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).