tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane

C16H28Br2O3 — CID 159278524

IUPACtert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
SMILESBrCCCCBr.CC(=O)C1(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C12H20O3.C4H8Br2/c1-9(13)12(7-5-6-8-12)10(14)15-11(2,3)4;5-3-1-2-4-6/h5-8H2,1-4H3;1-4H2
InChIKeyKYPSHVDXWIPTLS-UHFFFAOYSA-N
MW428.21 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane

tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane (PubChem CID 159278524) has the molecular formula C16H28Br2O3 and a molecular weight of 428.21 g/mol. Its IUPAC name is tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane.

Molecular Properties

Compound Nametert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
PubChem CID159278524
Molecular FormulaC16H28Br2O3
Molecular Weight428.21 g/mol
Exact Mass426.04
IUPAC Nametert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
SMILESBrCCCCBr.CC(=O)C1(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C12H20O3.C4H8Br2/c1-9(13)12(7-5-6-8-12)10(14)15-11(2,3)4;5-3-1-2-4-6/h5-8H2,1-4H3;1-4H2
InChIKeyKYPSHVDXWIPTLS-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.21
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane?
The IUPAC name of tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane (CID 159278524) is tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane.
What is the SMILES notation for tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane?
The canonical SMILES for tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane is BrCCCCBr.CC(=O)C1(C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane?
The InChIKey is KYPSHVDXWIPTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3.C4H8Br2/c1-9(13)12(7-5-6-8-12)10(14)15-11(2,3)4;5-3-1-2-4-6/h5-8H2,1-4H3;1-4H2.
What are the key properties of tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane?
tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane has a molecular weight of 428.21 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane is sourced from PubChem (CID 159278524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).