CID 87086045

C6H12MgO2 — CID 87086045

IUPAC—
SMILESCCC(CC)C(=O)O.[Mg]
InChIInChI=1S/C6H12O2.Mg/c1-3-5(4-2)6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);
InChIKeyAQPXSEDURNZIDK-UHFFFAOYSA-N
MW140.46 g/mol
LogP1.13
Rot. Bonds3

About CID 87086045

CID 87086045 (PubChem CID 87086045) has the molecular formula C6H12MgO2 and a molecular weight of 140.46 g/mol.

Molecular Properties

Compound NameCID 87086045
PubChem CID87086045
Molecular FormulaC6H12MgO2
Molecular Weight140.46 g/mol
Exact Mass140.07
IUPAC Name—
SMILESCCC(CC)C(=O)O.[Mg]
InChIInChI=1S/C6H12O2.Mg/c1-3-5(4-2)6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);
InChIKeyAQPXSEDURNZIDK-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 123134376
CID 123134376
ethane;2-ethylbutanoic acid
CID 142229949
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-ethylpentanoic acid
CID 158993232
(2S)-2-ethylbutanedioic acid
CID 6997245
2-ethylpentanoic acid
CID 30020
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448

Frequently Asked Questions

What is the IUPAC name of CID 87086045?
The IUPAC name of CID 87086045 (CID 87086045) is not available.
What is the SMILES notation for CID 87086045?
The canonical SMILES for CID 87086045 is CCC(CC)C(=O)O.[Mg].
What is the InChIKey of CID 87086045?
The InChIKey is AQPXSEDURNZIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.Mg/c1-3-5(4-2)6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);.
What are the key properties of CID 87086045?
CID 87086045 has a molecular weight of 140.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87086045 is sourced from PubChem (CID 87086045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).