sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate

C12H19NaO5 — CID 175289893

IUPACsodium 4-(6-methylheptanoyloxy)-4-oxobutanoate
SMILESCC(C)CCCCC(=O)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H20O5.Na/c1-9(2)5-3-4-6-11(15)17-12(16)8-7-10(13)14;/h9H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyMTYVISOGASTEDM-UHFFFAOYSA-M
MW266.27 g/mol
LogP-2.19
Rot. Bonds8

About sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate

sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate (PubChem CID 175289893) has the molecular formula C12H19NaO5 and a molecular weight of 266.27 g/mol. Its IUPAC name is sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(6-methylheptanoyloxy)-4-oxobutanoate
PubChem CID175289893
Molecular FormulaC12H19NaO5
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namesodium 4-(6-methylheptanoyloxy)-4-oxobutanoate
SMILESCC(C)CCCCC(=O)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H20O5.Na/c1-9(2)5-3-4-6-11(15)17-12(16)8-7-10(13)14;/h9H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyMTYVISOGASTEDM-UHFFFAOYSA-M
XLogP-2.19
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate 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

7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
sodium 13-methyltetradecanoate
CID 44515571
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
dodecanoyl 16-methylheptadecanoate
CID 141056347
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
sodium 5-methylhexanoate
CID 58914873
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
7-methyloctanoyl 6-methyloctanoate
CID 175540560
[2-(methylamino)acetyl] 13-methyltetradecanoate
CID 141099041

Frequently Asked Questions

What is the IUPAC name of sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate?
The IUPAC name of sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate (CID 175289893) is sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate.
What is the SMILES notation for sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate?
The canonical SMILES for sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate is CC(C)CCCCC(=O)OC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate?
The InChIKey is MTYVISOGASTEDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O5.Na/c1-9(2)5-3-4-6-11(15)17-12(16)8-7-10(13)14;/h9H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate?
sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate has a molecular weight of 266.27 g/mol, XLogP of -2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate is sourced from PubChem (CID 175289893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).