dioctyl tridecanedioate

C29H56O4 — CID 54130033

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

About dioctyl tridecanedioate

dioctyl tridecanedioate (PubChem CID 54130033) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is dioctyl tridecanedioate.

Molecular Properties

Compound Namedioctyl tridecanedioate
PubChem CID54130033
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namedioctyl tridecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-18-22-26-32-28(30)24-20-16-14-12-11-13-15-17-21-25-29(31)33-27-23-19-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyNTRRHUXEGKPAJH-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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of dioctyl tridecanedioate?
The IUPAC name of dioctyl tridecanedioate (CID 54130033) is dioctyl tridecanedioate.
What is the SMILES notation for dioctyl tridecanedioate?
The canonical SMILES for dioctyl tridecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl tridecanedioate?
The InChIKey is NTRRHUXEGKPAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-18-22-26-32-28(30)24-20-16-14-12-11-13-15-17-21-25-29(31)33-27-23-19-10-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of dioctyl tridecanedioate?
dioctyl tridecanedioate 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 dioctyl tridecanedioate is sourced from PubChem (CID 54130033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).