butyl (Z)-3-bromoundec-2-enoate

C15H27BrO2 — CID 11449990

IUPACbutyl (Z)-3-bromoundec-2-enoate
SMILESCCCCCCCC/C(Br)=C/C(=O)OCCCC
InChIInChI=1S/C15H27BrO2/c1-3-5-7-8-9-10-11-14(16)13-15(17)18-12-6-4-2/h13H,3-12H2,1-2H3/b14-13-
InChIKeyQEOMIYDYRBIKIN-YPKPFQOOSA-N
MW319.28 g/mol
LogP5.36
Rot. Bonds11

About butyl (Z)-3-bromoundec-2-enoate

butyl (Z)-3-bromoundec-2-enoate (PubChem CID 11449990) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is butyl (Z)-3-bromoundec-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-bromoundec-2-enoate
PubChem CID11449990
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Namebutyl (Z)-3-bromoundec-2-enoate
SMILESCCCCCCCC/C(Br)=C/C(=O)OCCCC
InChIInChI=1S/C15H27BrO2/c1-3-5-7-8-9-10-11-14(16)13-15(17)18-12-6-4-2/h13H,3-12H2,1-2H3/b14-13-
InChIKeyQEOMIYDYRBIKIN-YPKPFQOOSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.28
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octyl 3,3-dibromoprop-2-enoate
CID 15001320
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
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
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
11-bromoundecyl (Z)-3-propyltridec-2-enoate
CID 170162112
octyl 3,3-dichloroprop-2-enoate
CID 15001319
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-3-bromoundec-2-enoate?
The IUPAC name of butyl (Z)-3-bromoundec-2-enoate (CID 11449990) is butyl (Z)-3-bromoundec-2-enoate.
What is the SMILES notation for butyl (Z)-3-bromoundec-2-enoate?
The canonical SMILES for butyl (Z)-3-bromoundec-2-enoate is CCCCCCCC/C(Br)=C/C(=O)OCCCC.
What is the InChIKey of butyl (Z)-3-bromoundec-2-enoate?
The InChIKey is QEOMIYDYRBIKIN-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-3-5-7-8-9-10-11-14(16)13-15(17)18-12-6-4-2/h13H,3-12H2,1-2H3/b14-13-.
What are the key properties of butyl (Z)-3-bromoundec-2-enoate?
butyl (Z)-3-bromoundec-2-enoate has a molecular weight of 319.28 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-bromoundec-2-enoate is sourced from PubChem (CID 11449990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).