(Z)-3-bromohept-2-enoic acid

C7H11BrO2 — CID 5282258

IUPAC(Z)-3-bromohept-2-enoic acid
SMILESCCCC/C(Br)=C/C(=O)O
InChIInChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-
InChIKeyZWQSWMXYEPWSRT-WAYWQWQTSA-N
MW207.07 g/mol
LogP2.54
Rot. Bonds4

About (Z)-3-bromohept-2-enoic acid

(Z)-3-bromohept-2-enoic acid (PubChem CID 5282258) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (Z)-3-bromohept-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-bromohept-2-enoic acid
PubChem CID5282258
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(Z)-3-bromohept-2-enoic acid
SMILESCCCC/C(Br)=C/C(=O)O
InChIInChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-
InChIKeyZWQSWMXYEPWSRT-WAYWQWQTSA-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 (Z)-3-bromohept-2-enoic acid?
The IUPAC name of (Z)-3-bromohept-2-enoic acid (CID 5282258) is (Z)-3-bromohept-2-enoic acid.
What is the SMILES notation for (Z)-3-bromohept-2-enoic acid?
The canonical SMILES for (Z)-3-bromohept-2-enoic acid is CCCC/C(Br)=C/C(=O)O.
What is the InChIKey of (Z)-3-bromohept-2-enoic acid?
The InChIKey is ZWQSWMXYEPWSRT-WAYWQWQTSA-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)/b6-5-.
What are the key properties of (Z)-3-bromohept-2-enoic acid?
(Z)-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 (Z)-3-bromohept-2-enoic acid is sourced from PubChem (CID 5282258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).