(E)-2-bromo-2-methylhept-4-enoic acid

C8H13BrO2 — CID 87533171

IUPAC(E)-2-bromo-2-methylhept-4-enoic acid
SMILESCC/C=C/CC(C)(Br)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-3-4-5-6-8(2,9)7(10)11/h4-5H,3,6H2,1-2H3,(H,10,11)/b5-4+
InChIKeySGKVUJFPIPCTCK-SNAWJCMRSA-N
MW221.09 g/mol
LogP2.58
Rot. Bonds4

About (E)-2-bromo-2-methylhept-4-enoic acid

(E)-2-bromo-2-methylhept-4-enoic acid (PubChem CID 87533171) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (E)-2-bromo-2-methylhept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-bromo-2-methylhept-4-enoic acid
PubChem CID87533171
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(E)-2-bromo-2-methylhept-4-enoic acid
SMILESCC/C=C/CC(C)(Br)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-3-4-5-6-8(2,9)7(10)11/h4-5H,3,6H2,1-2H3,(H,10,11)/b5-4+
InChIKeySGKVUJFPIPCTCK-SNAWJCMRSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-2-methylhept-4-enoic acid?
The IUPAC name of (E)-2-bromo-2-methylhept-4-enoic acid (CID 87533171) is (E)-2-bromo-2-methylhept-4-enoic acid.
What is the SMILES notation for (E)-2-bromo-2-methylhept-4-enoic acid?
The canonical SMILES for (E)-2-bromo-2-methylhept-4-enoic acid is CC/C=C/CC(C)(Br)C(=O)O.
What is the InChIKey of (E)-2-bromo-2-methylhept-4-enoic acid?
The InChIKey is SGKVUJFPIPCTCK-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-3-4-5-6-8(2,9)7(10)11/h4-5H,3,6H2,1-2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-2-bromo-2-methylhept-4-enoic acid?
(E)-2-bromo-2-methylhept-4-enoic acid has a molecular weight of 221.09 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-2-methylhept-4-enoic acid is sourced from PubChem (CID 87533171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).