methyl (Z)-3-bromooct-2-enoate

C9H15BrO2 — CID 11481737

IUPACmethyl (Z)-3-bromooct-2-enoate
SMILESCCCCC/C(Br)=C/C(=O)OC
InChIInChI=1S/C9H15BrO2/c1-3-4-5-6-8(10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7-
InChIKeyCPVWVZJZYJUGQU-FPLPWBNLSA-N
MW235.12 g/mol
LogP3.02
Rot. Bonds5

About methyl (Z)-3-bromooct-2-enoate

methyl (Z)-3-bromooct-2-enoate (PubChem CID 11481737) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is methyl (Z)-3-bromooct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromooct-2-enoate
PubChem CID11481737
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Namemethyl (Z)-3-bromooct-2-enoate
SMILESCCCCC/C(Br)=C/C(=O)OC
InChIInChI=1S/C9H15BrO2/c1-3-4-5-6-8(10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7-
InChIKeyCPVWVZJZYJUGQU-FPLPWBNLSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.02
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

Ethyl (E)-7-bromohept-2-enoate
CID 10243149
methyl (E)-6-bromohex-2-enoate
CID 17797797
methyl (E)-7-bromohept-2-enoate
CID 20185568
Methyl 4-bromohex-2-enoate
CID 53935084
ethyl (E)-8-bromooct-2-enoate
CID 10377360
Methyl (e)-4-bromohex-2-enoate
CID 13296697
methyl (Z)-2-bromohept-2-enoate
CID 15366101
ethyl (Z)-2-bromooct-2-enoate
CID 21575667
Methyl 4-bromo-trans-2-hexadecenoate
CID 92040377
methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate
CID 102430207
Methyl (e)-2-bromohex-2-enoate
CID 129696374
methyl (Z)-2-bromonon-2-enoate
CID 134897705

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromooct-2-enoate?
The IUPAC name of methyl (Z)-3-bromooct-2-enoate (CID 11481737) is methyl (Z)-3-bromooct-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromooct-2-enoate?
The canonical SMILES for methyl (Z)-3-bromooct-2-enoate is CCCCC/C(Br)=C/C(=O)OC.
What is the InChIKey of methyl (Z)-3-bromooct-2-enoate?
The InChIKey is CPVWVZJZYJUGQU-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-3-4-5-6-8(10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7-.
What are the key properties of methyl (Z)-3-bromooct-2-enoate?
methyl (Z)-3-bromooct-2-enoate has a molecular weight of 235.12 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromooct-2-enoate is sourced from PubChem (CID 11481737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).