2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane

C15H29BrO2 — CID 153380725

IUPAC2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane
SMILESCC(=O)C(Br)C(=O)C1CC1.CCC.CCCCC
InChIInChI=1S/C7H9BrO2.C5H12.C3H8/c1-4(9)6(8)7(10)5-2-3-5;1-3-5-4-2;1-3-2/h5-6H,2-3H2,1H3;3-5H2,1-2H3;3H2,1-2H3
InChIKeyZMCLKUYFKJTJDG-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.93
Rot. Bonds5

About 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane

2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane (PubChem CID 153380725) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane.

Molecular Properties

Compound Name2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane
PubChem CID153380725
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Name2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane
SMILESCC(=O)C(Br)C(=O)C1CC1.CCC.CCCCC
InChIInChI=1S/C7H9BrO2.C5H12.C3H8/c1-4(9)6(8)7(10)5-2-3-5;1-3-5-4-2;1-3-2/h5-6H,2-3H2,1H3;3-5H2,1-2H3;3H2,1-2H3
InChIKeyZMCLKUYFKJTJDG-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane?
The IUPAC name of 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane (CID 153380725) is 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane.
What is the SMILES notation for 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane?
The canonical SMILES for 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane is CC(=O)C(Br)C(=O)C1CC1.CCC.CCCCC.
What is the InChIKey of 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane?
The InChIKey is ZMCLKUYFKJTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2.C5H12.C3H8/c1-4(9)6(8)7(10)5-2-3-5;1-3-5-4-2;1-3-2/h5-6H,2-3H2,1H3;3-5H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane?
2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane has a molecular weight of 321.30 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane is sourced from PubChem (CID 153380725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).