5-bromopentyl 3-hexylnon-2-enoate

C20H37BrO2 — CID 176810818

IUPAC5-bromopentyl 3-hexylnon-2-enoate
SMILESCCCCCCC(=CC(=O)OCCCCCBr)CCCCCC
InChIInChI=1S/C20H37BrO2/c1-3-5-7-10-14-19(15-11-8-6-4-2)18-20(22)23-17-13-9-12-16-21/h18H,3-17H2,1-2H3
InChIKeyXPHZWLPECSUGHZ-UHFFFAOYSA-N
MW389.42 g/mol
LogP6.96
Rot. Bonds16

About 5-bromopentyl 3-hexylnon-2-enoate

5-bromopentyl 3-hexylnon-2-enoate (PubChem CID 176810818) has the molecular formula C20H37BrO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-bromopentyl 3-hexylnon-2-enoate.

Molecular Properties

Compound Name5-bromopentyl 3-hexylnon-2-enoate
PubChem CID176810818
Molecular FormulaC20H37BrO2
Molecular Weight389.42 g/mol
Exact Mass388.20
IUPAC Name5-bromopentyl 3-hexylnon-2-enoate
SMILESCCCCCCC(=CC(=O)OCCCCCBr)CCCCCC
InChIInChI=1S/C20H37BrO2/c1-3-5-7-10-14-19(15-11-8-6-4-2)18-20(22)23-17-13-9-12-16-21/h18H,3-17H2,1-2H3
InChIKeyXPHZWLPECSUGHZ-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.96
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
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 5-bromopentyl 3-hexylnon-2-enoate?
The IUPAC name of 5-bromopentyl 3-hexylnon-2-enoate (CID 176810818) is 5-bromopentyl 3-hexylnon-2-enoate.
What is the SMILES notation for 5-bromopentyl 3-hexylnon-2-enoate?
The canonical SMILES for 5-bromopentyl 3-hexylnon-2-enoate is CCCCCCC(=CC(=O)OCCCCCBr)CCCCCC.
What is the InChIKey of 5-bromopentyl 3-hexylnon-2-enoate?
The InChIKey is XPHZWLPECSUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BrO2/c1-3-5-7-10-14-19(15-11-8-6-4-2)18-20(22)23-17-13-9-12-16-21/h18H,3-17H2,1-2H3.
What are the key properties of 5-bromopentyl 3-hexylnon-2-enoate?
5-bromopentyl 3-hexylnon-2-enoate has a molecular weight of 389.42 g/mol, XLogP of 6.96, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl 3-hexylnon-2-enoate is sourced from PubChem (CID 176810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).