(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one

C12H19BrO2 — CID 14683013

IUPAC(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCCOC(C)(CBr)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H19BrO2/c1-4-15-12(3,8-13)10-6-5-9(2)11(14)7-10/h5,10H,4,6-8H2,1-3H3/t10-,12?/m0/s1
InChIKeyWFOMVRXGEUKOGQ-NUHJPDEHSA-N
MW275.19 g/mol
LogP3.10
Rot. Bonds4

About (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one

(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 14683013) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID14683013
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCCOC(C)(CBr)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H19BrO2/c1-4-15-12(3,8-13)10-6-5-9(2)11(14)7-10/h5,10H,4,6-8H2,1-3H3/t10-,12?/m0/s1
InChIKeyWFOMVRXGEUKOGQ-NUHJPDEHSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.10
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 (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 14683013) is (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one is CCOC(C)(CBr)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is WFOMVRXGEUKOGQ-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-4-15-12(3,8-13)10-6-5-9(2)11(14)7-10/h5,10H,4,6-8H2,1-3H3/t10-,12?/m0/s1.
What are the key properties of (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 275.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 14683013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).