dihexyl hexanedioate

C18H34O4 — CID 8046

IUPACdihexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCCCCC
InChIInChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3
InChIKeyHHECSPXBQJHZAF-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds15

About dihexyl hexanedioate

dihexyl hexanedioate (PubChem CID 8046) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dihexyl hexanedioate.

Molecular Properties

Compound Namedihexyl hexanedioate
PubChem CID8046
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedihexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCCCCC
InChIInChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3
InChIKeyHHECSPXBQJHZAF-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
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 dihexyl hexanedioate?
The IUPAC name of dihexyl hexanedioate (CID 8046) is dihexyl hexanedioate.
What is the SMILES notation for dihexyl hexanedioate?
The canonical SMILES for dihexyl hexanedioate is CCCCCCOC(=O)CCCCC(=O)OCCCCCC.
What is the InChIKey of dihexyl hexanedioate?
The InChIKey is HHECSPXBQJHZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of dihexyl hexanedioate?
dihexyl hexanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl hexanedioate is sourced from PubChem (CID 8046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).