CID 131878087

C6H12NaO2 — CID 131878087

IUPAC—
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.[Na]
InChIInChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/i1D3,2D2,3D2,4D2,5D2;
InChIKeyBVAAYLKACPDWPX-PRPJRVKYSA-N
MW150.22 g/mol
LogP1.27
Rot. Bonds5

About CID 131878087

CID 131878087 (PubChem CID 131878087) has the molecular formula C6H12NaO2 and a molecular weight of 150.22 g/mol.

Molecular Properties

Compound NameCID 131878087
PubChem CID131878087
Molecular FormulaC6H12NaO2
Molecular Weight150.22 g/mol
Exact Mass150.14
IUPAC Name—
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.[Na]
InChIInChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/i1D3,2D2,3D2,4D2,5D2;
InChIKeyBVAAYLKACPDWPX-PRPJRVKYSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
CID 90472108
2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
CID 132990720
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoate
CID 131869390
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
CID 131869393
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-tetrapentacontadeuteriohexacosane
CID 101036681
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 57369475
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecadeuterioheptan-1-one
CID 71317205
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
CID 71751283
sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
CID 172990096

Frequently Asked Questions

What is the IUPAC name of CID 131878087?
The IUPAC name of CID 131878087 (CID 131878087) is not available.
What is the SMILES notation for CID 131878087?
The canonical SMILES for CID 131878087 is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.[Na].
What is the InChIKey of CID 131878087?
The InChIKey is BVAAYLKACPDWPX-PRPJRVKYSA-N. The full InChI is InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/i1D3,2D2,3D2,4D2,5D2;.
What are the key properties of CID 131878087?
CID 131878087 has a molecular weight of 150.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131878087 is sourced from PubChem (CID 131878087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).