magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride

C13H15ClMgO2 — CID 126744440

IUPACmagnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
SMILESCC(C)(C)OC(=O)/C=C/c1cc[c-]cc1.[Cl-].[Mg+2]
InChIInChI=1S/C13H15O2.ClH.Mg/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11;;/h5-10H,1-3H3;1H;/q-1;;+2/p-1/b10-9+;;
InChIKeyCHGCIJCSYAHIDW-TTWKNDKESA-M
MW263.02 g/mol
LogP-0.54
Rot. Bonds2

About magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride

magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride (PubChem CID 126744440) has the molecular formula C13H15ClMgO2 and a molecular weight of 263.02 g/mol. Its IUPAC name is magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride.

Molecular Properties

Compound Namemagnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
PubChem CID126744440
Molecular FormulaC13H15ClMgO2
Molecular Weight263.02 g/mol
Exact Mass262.06
IUPAC Namemagnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
SMILESCC(C)(C)OC(=O)/C=C/c1cc[c-]cc1.[Cl-].[Mg+2]
InChIInChI=1S/C13H15O2.ClH.Mg/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11;;/h5-10H,1-3H3;1H;/q-1;;+2/p-1/b10-9+;;
InChIKeyCHGCIJCSYAHIDW-TTWKNDKESA-M
XLogP-0.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.02
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride?
The IUPAC name of magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride (CID 126744440) is magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride.
What is the SMILES notation for magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride?
The canonical SMILES for magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride is CC(C)(C)OC(=O)/C=C/c1cc[c-]cc1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride?
The InChIKey is CHGCIJCSYAHIDW-TTWKNDKESA-M. The full InChI is InChI=1S/C13H15O2.ClH.Mg/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11;;/h5-10H,1-3H3;1H;/q-1;;+2/p-1/b10-9+;;.
What are the key properties of magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride?
magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride has a molecular weight of 263.02 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride is sourced from PubChem (CID 126744440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).