didodecyl pentanedioate

C29H56O4 — CID 3015303

IUPACdidodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyCSWBDZQGMLFXJL-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.08
Rot. Bonds26

About didodecyl pentanedioate

didodecyl pentanedioate (PubChem CID 3015303) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is didodecyl pentanedioate.

Molecular Properties

Compound Namedidodecyl pentanedioate
PubChem CID3015303
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namedidodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyCSWBDZQGMLFXJL-UHFFFAOYSA-N
XLogP9.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.08
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

Dibutyl Sebacate
CID 7986
Dioctyl Adipate
CID 31271
Dihexyl azelate
CID 7985
Dibutyl azelate
CID 18016
Dioctyl decanedioate
CID 75516
Dicapryl Adipate
CID 7783
Dodecyl butyrate
CID 245572
1,6-Dinonyl hexanedioate
CID 9029
Ditridecyl Adipate
CID 85653
Decyl octyl adipate
CID 8043
Dicetyl Adipate
CID 33586
Pentanedioic acid, 1,5-didecyl ester
CID 77191

Frequently Asked Questions

What is the IUPAC name of didodecyl pentanedioate?
The IUPAC name of didodecyl pentanedioate (CID 3015303) is didodecyl pentanedioate.
What is the SMILES notation for didodecyl pentanedioate?
The canonical SMILES for didodecyl pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl pentanedioate?
The InChIKey is CSWBDZQGMLFXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of didodecyl pentanedioate?
didodecyl pentanedioate has a molecular weight of 468.76 g/mol, XLogP of 9.08, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl pentanedioate is sourced from PubChem (CID 3015303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).