6-bromohexyl 3-octylundec-2-enoate

C25H47BrO2 — CID 176810758

IUPAC6-bromohexyl 3-octylundec-2-enoate
SMILESCCCCCCCCC(=CC(=O)OCCCCCCBr)CCCCCCCC
InChIInChI=1S/C25H47BrO2/c1-3-5-7-9-11-15-19-24(20-16-12-10-8-6-4-2)23-25(27)28-22-18-14-13-17-21-26/h23H,3-22H2,1-2H3
InChIKeyAOQRBBOYVOKFGE-UHFFFAOYSA-N
MW459.55 g/mol
LogP8.91
Rot. Bonds21

About 6-bromohexyl 3-octylundec-2-enoate

6-bromohexyl 3-octylundec-2-enoate (PubChem CID 176810758) has the molecular formula C25H47BrO2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-bromohexyl 3-octylundec-2-enoate.

Molecular Properties

Compound Name6-bromohexyl 3-octylundec-2-enoate
PubChem CID176810758
Molecular FormulaC25H47BrO2
Molecular Weight459.55 g/mol
Exact Mass458.28
IUPAC Name6-bromohexyl 3-octylundec-2-enoate
SMILESCCCCCCCCC(=CC(=O)OCCCCCCBr)CCCCCCCC
InChIInChI=1S/C25H47BrO2/c1-3-5-7-9-11-15-19-24(20-16-12-10-8-6-4-2)23-25(27)28-22-18-14-13-17-21-26/h23H,3-22H2,1-2H3
InChIKeyAOQRBBOYVOKFGE-UHFFFAOYSA-N
XLogP8.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 58.91
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

6-bromohexyl (E)-3-pentylundec-2-enoate
CID 170163079
5-bromopentyl 3-hexylnon-2-enoate
CID 176810818
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 3-octylundec-2-enoate?
The IUPAC name of 6-bromohexyl 3-octylundec-2-enoate (CID 176810758) is 6-bromohexyl 3-octylundec-2-enoate.
What is the SMILES notation for 6-bromohexyl 3-octylundec-2-enoate?
The canonical SMILES for 6-bromohexyl 3-octylundec-2-enoate is CCCCCCCCC(=CC(=O)OCCCCCCBr)CCCCCCCC.
What is the InChIKey of 6-bromohexyl 3-octylundec-2-enoate?
The InChIKey is AOQRBBOYVOKFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47BrO2/c1-3-5-7-9-11-15-19-24(20-16-12-10-8-6-4-2)23-25(27)28-22-18-14-13-17-21-26/h23H,3-22H2,1-2H3.
What are the key properties of 6-bromohexyl 3-octylundec-2-enoate?
6-bromohexyl 3-octylundec-2-enoate has a molecular weight of 459.55 g/mol, XLogP of 8.91, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 3-octylundec-2-enoate is sourced from PubChem (CID 176810758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).