methyl (2Z)-2-bromoocta-2,7-dienoate

C9H13BrO2 — CID 10657257

IUPACmethyl (2Z)-2-bromoocta-2,7-dienoate
SMILESC=CCCC/C=C(\Br)C(=O)OC
InChIInChI=1S/C9H13BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h3,7H,1,4-6H2,2H3/b8-7-
InChIKeyFBEPUHSGFLCPCZ-FPLPWBNLSA-N
MW233.10 g/mol
LogP2.79
Rot. Bonds5

About methyl (2Z)-2-bromoocta-2,7-dienoate

methyl (2Z)-2-bromoocta-2,7-dienoate (PubChem CID 10657257) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is methyl (2Z)-2-bromoocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-bromoocta-2,7-dienoate
PubChem CID10657257
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Namemethyl (2Z)-2-bromoocta-2,7-dienoate
SMILESC=CCCC/C=C(\Br)C(=O)OC
InChIInChI=1S/C9H13BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h3,7H,1,4-6H2,2H3/b8-7-
InChIKeyFBEPUHSGFLCPCZ-FPLPWBNLSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl oct-2-enoate
CID 5364532
2-Octenoic acid, methyl ester
CID 61313
2-Octenoic acid, methyl ester, (2Z)-
CID 11040937
Methyl 2-heptenoate
CID 5368087
Methyl (2E)-5-bromopent-2-enoate
CID 5773758
Methyl (2E,6Z)-dodeca-2,6-dienoate
CID 6438202
2,6-Nonadienoic acid methyl ester
CID 85560924
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
(E)-methyl 4-bromopent-2-enoate
CID 12882384
Methyl hept-2-enoate
CID 316637
methyl (2E,6Z)-nona-2,6-dienoate
CID 177568052

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-bromoocta-2,7-dienoate?
The IUPAC name of methyl (2Z)-2-bromoocta-2,7-dienoate (CID 10657257) is methyl (2Z)-2-bromoocta-2,7-dienoate.
What is the SMILES notation for methyl (2Z)-2-bromoocta-2,7-dienoate?
The canonical SMILES for methyl (2Z)-2-bromoocta-2,7-dienoate is C=CCCC/C=C(\Br)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-bromoocta-2,7-dienoate?
The InChIKey is FBEPUHSGFLCPCZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h3,7H,1,4-6H2,2H3/b8-7-.
What are the key properties of methyl (2Z)-2-bromoocta-2,7-dienoate?
methyl (2Z)-2-bromoocta-2,7-dienoate has a molecular weight of 233.10 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-bromoocta-2,7-dienoate is sourced from PubChem (CID 10657257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).