6-bromohexyl (E)-3-pentylundec-2-enoate

C22H41BrO2 — CID 170163079

IUPAC6-bromohexyl (E)-3-pentylundec-2-enoate
SMILESCCCCCCCC/C(=C/C(=O)OCCCCCCBr)CCCCC
InChIInChI=1S/C22H41BrO2/c1-3-5-7-8-9-13-17-21(16-12-6-4-2)20-22(24)25-19-15-11-10-14-18-23/h20H,3-19H2,1-2H3/b21-20+
InChIKeyZJGBHDDLJUYDIJ-QZQOTICOSA-N
MW417.47 g/mol
LogP7.74
Rot. Bonds18

About 6-bromohexyl (E)-3-pentylundec-2-enoate

6-bromohexyl (E)-3-pentylundec-2-enoate (PubChem CID 170163079) has the molecular formula C22H41BrO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-bromohexyl (E)-3-pentylundec-2-enoate.

Molecular Properties

Compound Name6-bromohexyl (E)-3-pentylundec-2-enoate
PubChem CID170163079
Molecular FormulaC22H41BrO2
Molecular Weight417.47 g/mol
Exact Mass416.23
IUPAC Name6-bromohexyl (E)-3-pentylundec-2-enoate
SMILESCCCCCCCC/C(=C/C(=O)OCCCCCCBr)CCCCC
InChIInChI=1S/C22H41BrO2/c1-3-5-7-8-9-13-17-21(16-12-6-4-2)20-22(24)25-19-15-11-10-14-18-23/h20H,3-19H2,1-2H3/b21-20+
InChIKeyZJGBHDDLJUYDIJ-QZQOTICOSA-N
XLogP7.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 57.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromopentyl 3-hexylnon-2-enoate
CID 176810818
6-bromohexyl 3-octylundec-2-enoate
CID 176810758
11-bromoundecyl (Z)-3-propyltridec-2-enoate
CID 170162112
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
CID 176810769
4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
CID 176810844
ethyl 3-decyltridec-2-enoate
CID 170650468
5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate
CID 176810802
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
ethyl 3-pentyloct-2-enoate
CID 13147032

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl (E)-3-pentylundec-2-enoate?
The IUPAC name of 6-bromohexyl (E)-3-pentylundec-2-enoate (CID 170163079) is 6-bromohexyl (E)-3-pentylundec-2-enoate.
What is the SMILES notation for 6-bromohexyl (E)-3-pentylundec-2-enoate?
The canonical SMILES for 6-bromohexyl (E)-3-pentylundec-2-enoate is CCCCCCCC/C(=C/C(=O)OCCCCCCBr)CCCCC.
What is the InChIKey of 6-bromohexyl (E)-3-pentylundec-2-enoate?
The InChIKey is ZJGBHDDLJUYDIJ-QZQOTICOSA-N. The full InChI is InChI=1S/C22H41BrO2/c1-3-5-7-8-9-13-17-21(16-12-6-4-2)20-22(24)25-19-15-11-10-14-18-23/h20H,3-19H2,1-2H3/b21-20+.
What are the key properties of 6-bromohexyl (E)-3-pentylundec-2-enoate?
6-bromohexyl (E)-3-pentylundec-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl (E)-3-pentylundec-2-enoate is sourced from PubChem (CID 170163079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).