CID 172734708

C7H12MgO2 — CID 172734708

IUPAC—
SMILESC=CC(=O)OC(C)CC.[Mg]
InChIInChI=1S/C7H12O2.Mg/c1-4-6(3)9-7(8)5-2;/h5-6H,2,4H2,1,3H3;
InChIKeyIGRXEIACZMAIJB-UHFFFAOYSA-N
MW152.48 g/mol
LogP1.13
Rot. Bonds3

About CID 172734708

CID 172734708 (PubChem CID 172734708) has the molecular formula C7H12MgO2 and a molecular weight of 152.48 g/mol.

Molecular Properties

Compound NameCID 172734708
PubChem CID172734708
Molecular FormulaC7H12MgO2
Molecular Weight152.48 g/mol
Exact Mass152.07
IUPAC Name—
SMILESC=CC(=O)OC(C)CC.[Mg]
InChIInChI=1S/C7H12O2.Mg/c1-4-6(3)9-7(8)5-2;/h5-6H,2,4H2,1,3H3;
InChIKeyIGRXEIACZMAIJB-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.48
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
CID 162259822
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
5-methylhexan-2-yl prop-2-enoate
CID 151222941
1-butan-2-ylsulfanylethyl prop-2-enoate
CID 146302842
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
4-prop-2-enoyloxypentanoic acid
CID 87568780
sodium 4-oxobutan-2-yl prop-2-enoate
CID 161109002
1-(dimethylamino)propyl prop-2-enoate;hydrofluoride
CID 173036316
trimethyl(1-prop-2-enoyloxypropyl)azanium fluoride
CID 87225118

Frequently Asked Questions

What is the IUPAC name of CID 172734708?
The IUPAC name of CID 172734708 (CID 172734708) is not available.
What is the SMILES notation for CID 172734708?
The canonical SMILES for CID 172734708 is C=CC(=O)OC(C)CC.[Mg].
What is the InChIKey of CID 172734708?
The InChIKey is IGRXEIACZMAIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.Mg/c1-4-6(3)9-7(8)5-2;/h5-6H,2,4H2,1,3H3;.
What are the key properties of CID 172734708?
CID 172734708 has a molecular weight of 152.48 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172734708 is sourced from PubChem (CID 172734708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).