didecyl decanedioate

C30H58O4 — CID 17081

IUPACdidecyl decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-14-18-22-26-30(32)34-28-24-20-16-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyHTMDHERCQUESGS-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.48
Rot. Bonds27

About didecyl decanedioate

didecyl decanedioate (PubChem CID 17081) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is didecyl decanedioate.

Molecular Properties

Compound Namedidecyl decanedioate
PubChem CID17081
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namedidecyl decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-14-18-22-26-30(32)34-28-24-20-16-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyHTMDHERCQUESGS-UHFFFAOYSA-N
XLogP9.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze didecyl decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of didecyl decanedioate?
The IUPAC name of didecyl decanedioate (CID 17081) is didecyl decanedioate.
What is the SMILES notation for didecyl decanedioate?
The canonical SMILES for didecyl decanedioate is CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl decanedioate?
The InChIKey is HTMDHERCQUESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-14-18-22-26-30(32)34-28-24-20-16-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of didecyl decanedioate?
didecyl decanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.48, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl decanedioate is sourced from PubChem (CID 17081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).