11-bromoundecyl (Z)-3-propyltridec-2-enoate

C27H51BrO2 — CID 170162112

IUPAC11-bromoundecyl (Z)-3-propyltridec-2-enoate
SMILESCCCCCCCCCC/C(=C\C(=O)OCCCCCCCCCCCBr)CCC
InChIInChI=1S/C27H51BrO2/c1-3-5-6-7-8-12-15-18-22-26(21-4-2)25-27(29)30-24-20-17-14-11-9-10-13-16-19-23-28/h25H,3-24H2,1-2H3/b26-25-
InChIKeyUSMCRGNXBPQELU-QPLCGJKRSA-N
MW487.61 g/mol
LogP9.69
Rot. Bonds23

About 11-bromoundecyl (Z)-3-propyltridec-2-enoate

11-bromoundecyl (Z)-3-propyltridec-2-enoate (PubChem CID 170162112) has the molecular formula C27H51BrO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 11-bromoundecyl (Z)-3-propyltridec-2-enoate.

Molecular Properties

Compound Name11-bromoundecyl (Z)-3-propyltridec-2-enoate
PubChem CID170162112
Molecular FormulaC27H51BrO2
Molecular Weight487.61 g/mol
Exact Mass486.31
IUPAC Name11-bromoundecyl (Z)-3-propyltridec-2-enoate
SMILESCCCCCCCCCC/C(=C\C(=O)OCCCCCCCCCCCBr)CCC
InChIInChI=1S/C27H51BrO2/c1-3-5-6-7-8-12-15-18-22-26(21-4-2)25-27(29)30-24-20-17-14-11-9-10-13-16-19-23-28/h25H,3-24H2,1-2H3/b26-25-
InChIKeyUSMCRGNXBPQELU-QPLCGJKRSA-N
XLogP9.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 59.69
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
6-bromohexyl 3-octylundec-2-enoate
CID 176810758
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 11-bromoundecyl (Z)-3-propyltridec-2-enoate?
The IUPAC name of 11-bromoundecyl (Z)-3-propyltridec-2-enoate (CID 170162112) is 11-bromoundecyl (Z)-3-propyltridec-2-enoate.
What is the SMILES notation for 11-bromoundecyl (Z)-3-propyltridec-2-enoate?
The canonical SMILES for 11-bromoundecyl (Z)-3-propyltridec-2-enoate is CCCCCCCCCC/C(=C\C(=O)OCCCCCCCCCCCBr)CCC.
What is the InChIKey of 11-bromoundecyl (Z)-3-propyltridec-2-enoate?
The InChIKey is USMCRGNXBPQELU-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H51BrO2/c1-3-5-6-7-8-12-15-18-22-26(21-4-2)25-27(29)30-24-20-17-14-11-9-10-13-16-19-23-28/h25H,3-24H2,1-2H3/b26-25-.
What are the key properties of 11-bromoundecyl (Z)-3-propyltridec-2-enoate?
11-bromoundecyl (Z)-3-propyltridec-2-enoate has a molecular weight of 487.61 g/mol, XLogP of 9.69, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundecyl (Z)-3-propyltridec-2-enoate is sourced from PubChem (CID 170162112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).