7-bromohept-2-enoic acid

C7H11BrO2 — CID 54075390

IUPAC7-bromohept-2-enoic acid
SMILESO=C(O)C=CCCCCBr
InChIInChI=1S/C7H11BrO2/c8-6-4-2-1-3-5-7(9)10/h3,5H,1-2,4,6H2,(H,9,10)
InChIKeyMJIAWEWWXRURBS-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.19
Rot. Bonds5

About 7-bromohept-2-enoic acid

7-bromohept-2-enoic acid (PubChem CID 54075390) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 7-bromohept-2-enoic acid.

Molecular Properties

Compound Name7-bromohept-2-enoic acid
PubChem CID54075390
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name7-bromohept-2-enoic acid
SMILESO=C(O)C=CCCCCBr
InChIInChI=1S/C7H11BrO2/c8-6-4-2-1-3-5-7(9)10/h3,5H,1-2,4,6H2,(H,9,10)
InChIKeyMJIAWEWWXRURBS-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 7-bromohept-2-enoic acid?
The IUPAC name of 7-bromohept-2-enoic acid (CID 54075390) is 7-bromohept-2-enoic acid.
What is the SMILES notation for 7-bromohept-2-enoic acid?
The canonical SMILES for 7-bromohept-2-enoic acid is O=C(O)C=CCCCCBr.
What is the InChIKey of 7-bromohept-2-enoic acid?
The InChIKey is MJIAWEWWXRURBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c8-6-4-2-1-3-5-7(9)10/h3,5H,1-2,4,6H2,(H,9,10).
What are the key properties of 7-bromohept-2-enoic acid?
7-bromohept-2-enoic acid has a molecular weight of 207.07 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromohept-2-enoic acid is sourced from PubChem (CID 54075390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).