bis(5-methylhexyl) 2,3-dimethylhexadecanedioate

C32H62O4 — CID 87116908

IUPACbis(5-methylhexyl) 2,3-dimethylhexadecanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCCCC(C)C(C)C(=O)OCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-27(2)21-17-19-25-35-31(33)24-16-14-12-10-8-7-9-11-13-15-23-29(5)30(6)32(34)36-26-20-18-22-28(3)4/h27-30H,7-26H2,1-6H3
InChIKeyQLWPZVXYDDIYFH-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.68
Rot. Bonds25

About bis(5-methylhexyl) 2,3-dimethylhexadecanedioate

bis(5-methylhexyl) 2,3-dimethylhexadecanedioate (PubChem CID 87116908) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(5-methylhexyl) 2,3-dimethylhexadecanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) 2,3-dimethylhexadecanedioate
PubChem CID87116908
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(5-methylhexyl) 2,3-dimethylhexadecanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCCCC(C)C(C)C(=O)OCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-27(2)21-17-19-25-35-31(33)24-16-14-12-10-8-7-9-11-13-15-23-29(5)30(6)32(34)36-26-20-18-22-28(3)4/h27-30H,7-26H2,1-6H3
InChIKeyQLWPZVXYDDIYFH-UHFFFAOYSA-N
XLogP9.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.68
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

dioctyl 2,3-dimethyldodecanedioate
CID 87116170
10-methylundecyl 9-methyldecanoate
CID 139914472
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
14-methylpentadecyl 9-methyldecanoate
CID 139914480
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

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) 2,3-dimethylhexadecanedioate?
The IUPAC name of bis(5-methylhexyl) 2,3-dimethylhexadecanedioate (CID 87116908) is bis(5-methylhexyl) 2,3-dimethylhexadecanedioate.
What is the SMILES notation for bis(5-methylhexyl) 2,3-dimethylhexadecanedioate?
The canonical SMILES for bis(5-methylhexyl) 2,3-dimethylhexadecanedioate is CC(C)CCCCOC(=O)CCCCCCCCCCCCC(C)C(C)C(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) 2,3-dimethylhexadecanedioate?
The InChIKey is QLWPZVXYDDIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-27(2)21-17-19-25-35-31(33)24-16-14-12-10-8-7-9-11-13-15-23-29(5)30(6)32(34)36-26-20-18-22-28(3)4/h27-30H,7-26H2,1-6H3.
What are the key properties of bis(5-methylhexyl) 2,3-dimethylhexadecanedioate?
bis(5-methylhexyl) 2,3-dimethylhexadecanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.68, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) 2,3-dimethylhexadecanedioate is sourced from PubChem (CID 87116908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).