bis(7-methyloctyl) decanedioate

C28H54O4 — CID 14029531

IUPACbis(7-methyloctyl) decanedioate
SMILESCC(C)CCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C28H54O4/c1-25(2)19-13-9-11-17-23-31-27(29)21-15-7-5-6-8-16-22-28(30)32-24-18-12-10-14-20-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyOKUPYDFAUBGUQM-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.41
Rot. Bonds23

About bis(7-methyloctyl) decanedioate

bis(7-methyloctyl) decanedioate (PubChem CID 14029531) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is bis(7-methyloctyl) decanedioate.

Molecular Properties

Compound Namebis(7-methyloctyl) decanedioate
PubChem CID14029531
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namebis(7-methyloctyl) decanedioate
SMILESCC(C)CCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C28H54O4/c1-25(2)19-13-9-11-17-23-31-27(29)21-15-7-5-6-8-16-22-28(30)32-24-18-12-10-14-20-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyOKUPYDFAUBGUQM-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.41
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
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
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) decanedioate?
The IUPAC name of bis(7-methyloctyl) decanedioate (CID 14029531) is bis(7-methyloctyl) decanedioate.
What is the SMILES notation for bis(7-methyloctyl) decanedioate?
The canonical SMILES for bis(7-methyloctyl) decanedioate is CC(C)CCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) decanedioate?
The InChIKey is OKUPYDFAUBGUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-25(2)19-13-9-11-17-23-31-27(29)21-15-7-5-6-8-16-22-28(30)32-24-18-12-10-14-20-26(3)4/h25-26H,5-24H2,1-4H3.
What are the key properties of bis(7-methyloctyl) decanedioate?
bis(7-methyloctyl) decanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) decanedioate is sourced from PubChem (CID 14029531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).