3-bromohept-2-enoic acid

C7H11BrO2 — CID 656740

IUPAC3-bromohept-2-enoic acid
SMILESCCCCC(Br)=CC(=O)O
InChIInChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyZWQSWMXYEPWSRT-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.54
Rot. Bonds4

About 3-bromohept-2-enoic acid

3-bromohept-2-enoic acid (PubChem CID 656740) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 3-bromohept-2-enoic acid.

Molecular Properties

Compound Name3-bromohept-2-enoic acid
PubChem CID656740
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name3-bromohept-2-enoic acid
SMILESCCCCC(Br)=CC(=O)O
InChIInChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyZWQSWMXYEPWSRT-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromohept-2-enoic acid?
The IUPAC name of 3-bromohept-2-enoic acid (CID 656740) is 3-bromohept-2-enoic acid.
What is the SMILES notation for 3-bromohept-2-enoic acid?
The canonical SMILES for 3-bromohept-2-enoic acid is CCCCC(Br)=CC(=O)O.
What is the InChIKey of 3-bromohept-2-enoic acid?
The InChIKey is ZWQSWMXYEPWSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-bromohept-2-enoic acid?
3-bromohept-2-enoic acid has a molecular weight of 207.07 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromohept-2-enoic acid is sourced from PubChem (CID 656740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).