2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid

C21H44O8 — CID 133065584

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid
SMILESCC(C)CCCCCC(=O)O.CCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C9H18O2.C7H14O2.C5H12O4/c1-8(2)6-4-3-5-7-9(10)11;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h8H,3-7H2,1-2H3,(H,10,11);2-6H2,1H3,(H,8,9);6-9H,1-4H2
InChIKeySWKXQQDYIGFBQU-UHFFFAOYSA-N
MW424.58 g/mol
LogP2.66
Rot. Bonds15

About 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid (PubChem CID 133065584) has the molecular formula C21H44O8 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid
PubChem CID133065584
Molecular FormulaC21H44O8
Molecular Weight424.58 g/mol
Exact Mass424.30
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid
SMILESCC(C)CCCCCC(=O)O.CCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C9H18O2.C7H14O2.C5H12O4/c1-8(2)6-4-3-5-7-9(10)11;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h8H,3-7H2,1-2H3,(H,10,11);2-6H2,1H3,(H,8,9);6-9H,1-4H2
InChIKeySWKXQQDYIGFBQU-UHFFFAOYSA-N
XLogP2.66
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid (CID 133065584) is 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid is CC(C)CCCCCC(=O)O.CCCCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid?
The InChIKey is SWKXQQDYIGFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C7H14O2.C5H12O4/c1-8(2)6-4-3-5-7-9(10)11;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h8H,3-7H2,1-2H3,(H,10,11);2-6H2,1H3,(H,8,9);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid has a molecular weight of 424.58 g/mol, XLogP of 2.66, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid;7-methyloctanoic acid is sourced from PubChem (CID 133065584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).