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

C21H44O6 — CID 57347300

IUPACbis(7-methyloctanoic acid);propane-1,2-diol
SMILESCC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)O.CC(O)CO
InChIInChI=1S/2C9H18O2.C3H8O2/c2*1-8(2)6-4-3-5-7-9(10)11;1-3(5)2-4/h2*8H,3-7H2,1-2H3,(H,10,11);3-5H,2H2,1H3
InChIKeyZSSLWTCRFDHJFL-UHFFFAOYSA-N
MW392.58 g/mol
LogP4.71
Rot. Bonds13

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

bis(7-methyloctanoic acid);propane-1,2-diol (PubChem CID 57347300) has the molecular formula C21H44O6 and a molecular weight of 392.58 g/mol. Its IUPAC name is bis(7-methyloctanoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(7-methyloctanoic acid);propane-1,2-diol
PubChem CID57347300
Molecular FormulaC21H44O6
Molecular Weight392.58 g/mol
Exact Mass392.31
IUPAC Namebis(7-methyloctanoic acid);propane-1,2-diol
SMILESCC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)O.CC(O)CO
InChIInChI=1S/2C9H18O2.C3H8O2/c2*1-8(2)6-4-3-5-7-9(10)11;1-3(5)2-4/h2*8H,3-7H2,1-2H3,(H,10,11);3-5H,2H2,1H3
InChIKeyZSSLWTCRFDHJFL-UHFFFAOYSA-N
XLogP4.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctanoic acid);propane-1,2-diol?
The IUPAC name of bis(7-methyloctanoic acid);propane-1,2-diol (CID 57347300) is bis(7-methyloctanoic acid);propane-1,2-diol.
What is the SMILES notation for bis(7-methyloctanoic acid);propane-1,2-diol?
The canonical SMILES for bis(7-methyloctanoic acid);propane-1,2-diol is CC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)O.CC(O)CO.
What is the InChIKey of bis(7-methyloctanoic acid);propane-1,2-diol?
The InChIKey is ZSSLWTCRFDHJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2.C3H8O2/c2*1-8(2)6-4-3-5-7-9(10)11;1-3(5)2-4/h2*8H,3-7H2,1-2H3,(H,10,11);3-5H,2H2,1H3.
What are the key properties of bis(7-methyloctanoic acid);propane-1,2-diol?
bis(7-methyloctanoic acid);propane-1,2-diol has a molecular weight of 392.58 g/mol, XLogP of 4.71, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctanoic acid);propane-1,2-diol is sourced from PubChem (CID 57347300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).