2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate

C18H31BrClIO5 — CID 174791561

IUPAC2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate
SMILESCCCCC(Cl)C(=O)OC(=O)C(Br)CCCC.CCOC(=O)CCCI
InChIInChI=1S/C12H20BrClO3.C6H11IO2/c1-3-5-7-9(13)11(15)17-12(16)10(14)8-6-4-2;1-2-9-6(8)4-3-5-7/h9-10H,3-8H2,1-2H3;2-5H2,1H3
InChIKeyLUULPHYAZXJTLS-UHFFFAOYSA-N
MW569.70 g/mol
LogP5.57
Rot. Bonds12

About 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate

2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate (PubChem CID 174791561) has the molecular formula C18H31BrClIO5 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate.

Molecular Properties

Compound Name2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate
PubChem CID174791561
Molecular FormulaC18H31BrClIO5
Molecular Weight569.70 g/mol
Exact Mass568.01
IUPAC Name2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate
SMILESCCCCC(Cl)C(=O)OC(=O)C(Br)CCCC.CCOC(=O)CCCI
InChIInChI=1S/C12H20BrClO3.C6H11IO2/c1-3-5-7-9(13)11(15)17-12(16)10(14)8-6-4-2;1-2-9-6(8)4-3-5-7/h9-10H,3-8H2,1-2H3;2-5H2,1H3
InChIKeyLUULPHYAZXJTLS-UHFFFAOYSA-N
XLogP5.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-6-chloro-6-oxohexanoate
CID 24973390
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
ethyl 2-bromo-4-iodobutanoate
CID 58845550
ethyl 6-iodohexanoate
CID 10880140
azane;pentanoyl 2-bromopentanoate
CID 174796677
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;rhodium
CID 87383837
ethyl (5R)-5-hydroxynonanoate
CID 118890324
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012
propyl 2-chlorohexanoate
CID 141267998
ethyl (2R)-2,5-dibromopentanoate
CID 98051251
ethyl 5-amino-5-bromopentanoate
CID 88722728

Frequently Asked Questions

What is the IUPAC name of 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate?
The IUPAC name of 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate (CID 174791561) is 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate.
What is the SMILES notation for 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate?
The canonical SMILES for 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate is CCCCC(Cl)C(=O)OC(=O)C(Br)CCCC.CCOC(=O)CCCI.
What is the InChIKey of 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate?
The InChIKey is LUULPHYAZXJTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrClO3.C6H11IO2/c1-3-5-7-9(13)11(15)17-12(16)10(14)8-6-4-2;1-2-9-6(8)4-3-5-7/h9-10H,3-8H2,1-2H3;2-5H2,1H3.
What are the key properties of 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate?
2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate has a molecular weight of 569.70 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromohexanoyl 2-chlorohexanoate;ethyl 4-iodobutanoate is sourced from PubChem (CID 174791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).