2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane

C12H20Br2O2 — CID 135080543

IUPAC2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane
SMILESCCCCCC/C=C/C1(C(Br)Br)OCCO1
InChIInChI=1S/C12H20Br2O2/c1-2-3-4-5-6-7-8-12(11(13)14)15-9-10-16-12/h7-8,11H,2-6,9-10H2,1H3/b8-7+
InChIKeyFPNIMLLRKWCLFC-BQYQJAHWSA-N
MW356.10 g/mol
LogP4.37
Rot. Bonds7

About 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane

2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane (PubChem CID 135080543) has the molecular formula C12H20Br2O2 and a molecular weight of 356.10 g/mol. Its IUPAC name is 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane
PubChem CID135080543
Molecular FormulaC12H20Br2O2
Molecular Weight356.10 g/mol
Exact Mass353.98
IUPAC Name2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane
SMILESCCCCCC/C=C/C1(C(Br)Br)OCCO1
InChIInChI=1S/C12H20Br2O2/c1-2-3-4-5-6-7-8-12(11(13)14)15-9-10-16-12/h7-8,11H,2-6,9-10H2,1H3/b8-7+
InChIKeyFPNIMLLRKWCLFC-BQYQJAHWSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.10
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane?
The IUPAC name of 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane (CID 135080543) is 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane?
The canonical SMILES for 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane is CCCCCC/C=C/C1(C(Br)Br)OCCO1.
What is the InChIKey of 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane?
The InChIKey is FPNIMLLRKWCLFC-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20Br2O2/c1-2-3-4-5-6-7-8-12(11(13)14)15-9-10-16-12/h7-8,11H,2-6,9-10H2,1H3/b8-7+.
What are the key properties of 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane?
2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane has a molecular weight of 356.10 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibromomethyl)-2-[(E)-oct-1-enyl]-1,3-dioxolane is sourced from PubChem (CID 135080543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).