5-hydroperoxyhept-6-enyl 2-bromopropanoate

C10H17BrO4 — CID 58113192

IUPAC5-hydroperoxyhept-6-enyl 2-bromopropanoate
SMILESC=CC(CCCCOC(=O)C(C)Br)OO
InChIInChI=1S/C10H17BrO4/c1-3-9(15-13)6-4-5-7-14-10(12)8(2)11/h3,8-9,13H,1,4-7H2,2H3
InChIKeyDGCVUCVHVMOIDJ-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.53
Rot. Bonds8

About 5-hydroperoxyhept-6-enyl 2-bromopropanoate

5-hydroperoxyhept-6-enyl 2-bromopropanoate (PubChem CID 58113192) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 5-hydroperoxyhept-6-enyl 2-bromopropanoate.

Molecular Properties

Compound Name5-hydroperoxyhept-6-enyl 2-bromopropanoate
PubChem CID58113192
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name5-hydroperoxyhept-6-enyl 2-bromopropanoate
SMILESC=CC(CCCCOC(=O)C(C)Br)OO
InChIInChI=1S/C10H17BrO4/c1-3-9(15-13)6-4-5-7-14-10(12)8(2)11/h3,8-9,13H,1,4-7H2,2H3
InChIKeyDGCVUCVHVMOIDJ-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromopropanoyloxy)propyl 2-bromopropanoate
CID 87557044
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
4-[chloro(dimethyl)silyl]butyl 2-bromopropanoate
CID 150415152
2-(2-bromopropanoyloxy)ethyl 2-bromopropanoate;2,6-dibromoheptanedioic acid;ethene
CID 88920801
6-trichlorosilylhexyl 2-bromopropanoate
CID 59215465
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
6-methylheptyl acetate
CID 175958030
oct-7-enyl 2-methylpropanoate
CID 87633860

Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxyhept-6-enyl 2-bromopropanoate?
The IUPAC name of 5-hydroperoxyhept-6-enyl 2-bromopropanoate (CID 58113192) is 5-hydroperoxyhept-6-enyl 2-bromopropanoate.
What is the SMILES notation for 5-hydroperoxyhept-6-enyl 2-bromopropanoate?
The canonical SMILES for 5-hydroperoxyhept-6-enyl 2-bromopropanoate is C=CC(CCCCOC(=O)C(C)Br)OO.
What is the InChIKey of 5-hydroperoxyhept-6-enyl 2-bromopropanoate?
The InChIKey is DGCVUCVHVMOIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4/c1-3-9(15-13)6-4-5-7-14-10(12)8(2)11/h3,8-9,13H,1,4-7H2,2H3.
What are the key properties of 5-hydroperoxyhept-6-enyl 2-bromopropanoate?
5-hydroperoxyhept-6-enyl 2-bromopropanoate has a molecular weight of 281.15 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxyhept-6-enyl 2-bromopropanoate is sourced from PubChem (CID 58113192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).