bis(5-methylhexyl) nonanedioate

C23H44O4 — CID 134283781

IUPACbis(5-methylhexyl) nonanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCC(=O)OCCCCC(C)C
InChIInChI=1S/C23H44O4/c1-20(2)14-10-12-18-26-22(24)16-8-6-5-7-9-17-23(25)27-19-13-11-15-21(3)4/h20-21H,5-19H2,1-4H3
InChIKeyLLZGJPJBDJVNNJ-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.46
Rot. Bonds18

About bis(5-methylhexyl) nonanedioate

bis(5-methylhexyl) nonanedioate (PubChem CID 134283781) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is bis(5-methylhexyl) nonanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) nonanedioate
PubChem CID134283781
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namebis(5-methylhexyl) nonanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCC(=O)OCCCCC(C)C
InChIInChI=1S/C23H44O4/c1-20(2)14-10-12-18-26-22(24)16-8-6-5-7-9-17-23(25)27-19-13-11-15-21(3)4/h20-21H,5-19H2,1-4H3
InChIKeyLLZGJPJBDJVNNJ-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) nonanedioate?
The IUPAC name of bis(5-methylhexyl) nonanedioate (CID 134283781) is bis(5-methylhexyl) nonanedioate.
What is the SMILES notation for bis(5-methylhexyl) nonanedioate?
The canonical SMILES for bis(5-methylhexyl) nonanedioate is CC(C)CCCCOC(=O)CCCCCCCC(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) nonanedioate?
The InChIKey is LLZGJPJBDJVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-20(2)14-10-12-18-26-22(24)16-8-6-5-7-9-17-23(25)27-19-13-11-15-21(3)4/h20-21H,5-19H2,1-4H3.
What are the key properties of bis(5-methylhexyl) nonanedioate?
bis(5-methylhexyl) nonanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.46, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) nonanedioate is sourced from PubChem (CID 134283781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).