(2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene

C9H15BrO — CID 138484552

IUPAC(2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene
SMILESC/C=C(Br)\C=C/CCOCC
InChIInChI=1S/C9H15BrO/c1-3-9(10)7-5-6-8-11-4-2/h3,5,7H,4,6,8H2,1-2H3/b7-5-,9-3+
InChIKeyKOVBRPYEHQNYFZ-FQONWNPTSA-N
MW219.12 g/mol
LogP3.27
Rot. Bonds5

About (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene

(2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene (PubChem CID 138484552) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene
PubChem CID138484552
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name(2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene
SMILESC/C=C(Br)\C=C/CCOCC
InChIInChI=1S/C9H15BrO/c1-3-9(10)7-5-6-8-11-4-2/h3,5,7H,4,6,8H2,1-2H3/b7-5-,9-3+
InChIKeyKOVBRPYEHQNYFZ-FQONWNPTSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene?
The IUPAC name of (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene (CID 138484552) is (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene?
The canonical SMILES for (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene is C/C=C(Br)\C=C/CCOCC.
What is the InChIKey of (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene?
The InChIKey is KOVBRPYEHQNYFZ-FQONWNPTSA-N. The full InChI is InChI=1S/C9H15BrO/c1-3-9(10)7-5-6-8-11-4-2/h3,5,7H,4,6,8H2,1-2H3/b7-5-,9-3+.
What are the key properties of (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene?
(2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene has a molecular weight of 219.12 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-bromo-7-ethoxyhepta-2,4-diene is sourced from PubChem (CID 138484552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).