bis(2-hexyldecyl) decanedioate

C42H82O4 — CID 57076571

IUPACbis(2-hexyldecyl) decanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H82O4/c1-5-9-13-17-21-27-33-39(31-25-15-11-7-3)37-45-41(43)35-29-23-19-20-24-30-36-42(44)46-38-40(32-26-16-12-8-4)34-28-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyJKPCEPUDNRHOCV-UHFFFAOYSA-N
MW651.11 g/mol
LogP13.87
Rot. Bonds37

About bis(2-hexyldecyl) decanedioate

bis(2-hexyldecyl) decanedioate (PubChem CID 57076571) has the molecular formula C42H82O4 and a molecular weight of 651.11 g/mol. Its IUPAC name is bis(2-hexyldecyl) decanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) decanedioate
PubChem CID57076571
Molecular FormulaC42H82O4
Molecular Weight651.11 g/mol
Exact Mass650.62
IUPAC Namebis(2-hexyldecyl) decanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H82O4/c1-5-9-13-17-21-27-33-39(31-25-15-11-7-3)37-45-41(43)35-29-23-19-20-24-30-36-42(44)46-38-40(32-26-16-12-8-4)34-28-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyJKPCEPUDNRHOCV-UHFFFAOYSA-N
XLogP13.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 513.87
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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Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) decanedioate?
The IUPAC name of bis(2-hexyldecyl) decanedioate (CID 57076571) is bis(2-hexyldecyl) decanedioate.
What is the SMILES notation for bis(2-hexyldecyl) decanedioate?
The canonical SMILES for bis(2-hexyldecyl) decanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-hexyldecyl) decanedioate?
The InChIKey is JKPCEPUDNRHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4/c1-5-9-13-17-21-27-33-39(31-25-15-11-7-3)37-45-41(43)35-29-23-19-20-24-30-36-42(44)46-38-40(32-26-16-12-8-4)34-28-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3.
What are the key properties of bis(2-hexyldecyl) decanedioate?
bis(2-hexyldecyl) decanedioate has a molecular weight of 651.11 g/mol, XLogP of 13.87, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) decanedioate is sourced from PubChem (CID 57076571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).