didecyl hexanedioate

C26H50O4 — CID 7783

IUPACdidecyl hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyHCQHIEGYGGJLJU-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.91
Rot. Bonds23

About didecyl hexanedioate

didecyl hexanedioate (PubChem CID 7783) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is didecyl hexanedioate.

Molecular Properties

Compound Namedidecyl hexanedioate
PubChem CID7783
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namedidecyl hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyHCQHIEGYGGJLJU-UHFFFAOYSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.91
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

Tricaprylin
CID 10850
Isopropyl Myristate
CID 8042
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Ethyl Dodecanoate
CID 7800
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Ethyl Heptanoate
CID 7797

Frequently Asked Questions

What is the IUPAC name of didecyl hexanedioate?
The IUPAC name of didecyl hexanedioate (CID 7783) is didecyl hexanedioate.
What is the SMILES notation for didecyl hexanedioate?
The canonical SMILES for didecyl hexanedioate is CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl hexanedioate?
The InChIKey is HCQHIEGYGGJLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of didecyl hexanedioate?
didecyl hexanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.91, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl hexanedioate is sourced from PubChem (CID 7783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).