(E)-6-bromo-3-methylhex-2-enoic acid

C7H11BrO2 — CID 11735900

IUPAC(E)-6-bromo-3-methylhex-2-enoic acid
SMILESC/C(=C\C(=O)O)/CCCBr
InChIInChI=1S/C7H11BrO2/c1-6(3-2-4-8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5+
InChIKeyIYKYMSYFWHHQEU-AATRIKPKSA-N
MW207.06 g/mol
LogP2.20
Rot. Bonds4

About (E)-6-bromo-3-methylhex-2-enoic acid

(E)-6-bromo-3-methylhex-2-enoic acid (PubChem CID 11735900) has the molecular formula C7H11BrO2 and a molecular weight of 207.06 g/mol. Its IUPAC name is (E)-6-bromo-3-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-bromo-3-methylhex-2-enoic acid
PubChem CID11735900
Molecular FormulaC7H11BrO2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name(E)-6-bromo-3-methylhex-2-enoic acid
SMILESC/C(=C\C(=O)O)/CCCBr
InChIInChI=1S/C7H11BrO2/c1-6(3-2-4-8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5+
InChIKeyIYKYMSYFWHHQEU-AATRIKPKSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity141

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-Methyl-2-hexenoic acid
CID 6443739
3-Methyl-2Z-hexenoic acid
CID 44256498
3-Methylhex-2-enoic acid
CID 193087
3-Ethylpent-2-enoic acid
CID 12748359
3-bromo-2Z-heptenoic acid
CID 5282258
3-bromo-2Z-nonenoic acid
CID 20847750
4-Bromo-2-octenoic acid
CID 6441187
3-Bromo-2-heptenoic acid
CID 656740
(e)-7-Bromo-2-heptenic acid
CID 10987451
(E)-8-bromooct-2-enoic acid
CID 14258234
7-Bromohept-2-enoic acid
CID 54075390
3-Bromo-2-nonenoic acid
CID 73721135

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-3-methylhex-2-enoic acid?
The IUPAC name of (E)-6-bromo-3-methylhex-2-enoic acid (CID 11735900) is (E)-6-bromo-3-methylhex-2-enoic acid.
What is the SMILES notation for (E)-6-bromo-3-methylhex-2-enoic acid?
The canonical SMILES for (E)-6-bromo-3-methylhex-2-enoic acid is C/C(=C\C(=O)O)/CCCBr.
What is the InChIKey of (E)-6-bromo-3-methylhex-2-enoic acid?
The InChIKey is IYKYMSYFWHHQEU-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-6(3-2-4-8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5+.
What are the key properties of (E)-6-bromo-3-methylhex-2-enoic acid?
(E)-6-bromo-3-methylhex-2-enoic acid has a molecular weight of 207.06 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-3-methylhex-2-enoic acid is sourced from PubChem (CID 11735900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).