6-iodo-2-methylhexa-2,5-dienoic acid

C7H9IO2 — CID 173232639

IUPAC6-iodo-2-methylhexa-2,5-dienoic acid
SMILESCC(=CCC=CI)C(=O)O
InChIInChI=1S/C7H9IO2/c1-6(7(9)10)4-2-3-5-8/h3-5H,2H2,1H3,(H,9,10)
InChIKeyNGJZRVNFVSBHSM-UHFFFAOYSA-N
MW252.05 g/mol
LogP2.36
Rot. Bonds3

About 6-iodo-2-methylhexa-2,5-dienoic acid

6-iodo-2-methylhexa-2,5-dienoic acid (PubChem CID 173232639) has the molecular formula C7H9IO2 and a molecular weight of 252.05 g/mol. Its IUPAC name is 6-iodo-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name6-iodo-2-methylhexa-2,5-dienoic acid
PubChem CID173232639
Molecular FormulaC7H9IO2
Molecular Weight252.05 g/mol
Exact Mass251.96
IUPAC Name6-iodo-2-methylhexa-2,5-dienoic acid
SMILESCC(=CCC=CI)C(=O)O
InChIInChI=1S/C7H9IO2/c1-6(7(9)10)4-2-3-5-8/h3-5H,2H2,1H3,(H,9,10)
InChIKeyNGJZRVNFVSBHSM-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 6-iodo-2-methylhexa-2,5-dienoic acid (CID 173232639) is 6-iodo-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 6-iodo-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 6-iodo-2-methylhexa-2,5-dienoic acid is CC(=CCC=CI)C(=O)O.
What is the InChIKey of 6-iodo-2-methylhexa-2,5-dienoic acid?
The InChIKey is NGJZRVNFVSBHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO2/c1-6(7(9)10)4-2-3-5-8/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of 6-iodo-2-methylhexa-2,5-dienoic acid?
6-iodo-2-methylhexa-2,5-dienoic acid has a molecular weight of 252.05 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 173232639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).