(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate

C15H27BrO2 — CID 59289029

IUPAC(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OCC(C)(C)CBr)CC1
InChIInChI=1S/C15H27BrO2/c1-4-5-12-6-8-13(9-7-12)14(17)18-11-15(2,3)10-16/h12-13H,4-11H2,1-3H3
InChIKeyNXIAHOUUBHPESG-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.56
Rot. Bonds6

About (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate

(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate (PubChem CID 59289029) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate
PubChem CID59289029
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OCC(C)(C)CBr)CC1
InChIInChI=1S/C15H27BrO2/c1-4-5-12-6-8-13(9-7-12)14(17)18-11-15(2,3)10-16/h12-13H,4-11H2,1-3H3
InChIKeyNXIAHOUUBHPESG-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate?
The IUPAC name of (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate (CID 59289029) is (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OCC(C)(C)CBr)CC1.
What is the InChIKey of (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate?
The InChIKey is NXIAHOUUBHPESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-4-5-12-6-8-13(9-7-12)14(17)18-11-15(2,3)10-16/h12-13H,4-11H2,1-3H3.
What are the key properties of (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate?
(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 59289029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).