dihexyl nonanedioate

C21H40O4 — CID 7985

IUPACdihexyl nonanedioate
SMILESCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
InChIKeyMJOKHGMXPJXFTG-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds18

About dihexyl nonanedioate

dihexyl nonanedioate (PubChem CID 7985) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is dihexyl nonanedioate.

Molecular Properties

Compound Namedihexyl nonanedioate
PubChem CID7985
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namedihexyl nonanedioate
SMILESCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
InChIKeyMJOKHGMXPJXFTG-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
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
Tricaprin
CID 69310
Dibutyltin dilaurate
CID 16682738
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606

Frequently Asked Questions

What is the IUPAC name of dihexyl nonanedioate?
The IUPAC name of dihexyl nonanedioate (CID 7985) is dihexyl nonanedioate.
What is the SMILES notation for dihexyl nonanedioate?
The canonical SMILES for dihexyl nonanedioate is CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC.
What is the InChIKey of dihexyl nonanedioate?
The InChIKey is MJOKHGMXPJXFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3.
What are the key properties of dihexyl nonanedioate?
dihexyl nonanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl nonanedioate is sourced from PubChem (CID 7985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).