dipentyl pentadecanedioate

C25H48O4 — CID 87116442

IUPACdipentyl pentadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C25H48O4/c1-3-5-18-22-28-24(26)20-16-14-12-10-8-7-9-11-13-15-17-21-25(27)29-23-19-6-4-2/h3-23H2,1-2H3
InChIKeyAAHQJGHXGOZPJC-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.52
Rot. Bonds22

About dipentyl pentadecanedioate

dipentyl pentadecanedioate (PubChem CID 87116442) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dipentyl pentadecanedioate.

Molecular Properties

Compound Namedipentyl pentadecanedioate
PubChem CID87116442
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedipentyl pentadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C25H48O4/c1-3-5-18-22-28-24(26)20-16-14-12-10-8-7-9-11-13-15-17-21-25(27)29-23-19-6-4-2/h3-23H2,1-2H3
InChIKeyAAHQJGHXGOZPJC-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.52
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 dipentyl pentadecanedioate?
The IUPAC name of dipentyl pentadecanedioate (CID 87116442) is dipentyl pentadecanedioate.
What is the SMILES notation for dipentyl pentadecanedioate?
The canonical SMILES for dipentyl pentadecanedioate is CCCCCOC(=O)CCCCCCCCCCCCCC(=O)OCCCCC.
What is the InChIKey of dipentyl pentadecanedioate?
The InChIKey is AAHQJGHXGOZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-18-22-28-24(26)20-16-14-12-10-8-7-9-11-13-15-17-21-25(27)29-23-19-6-4-2/h3-23H2,1-2H3.
What are the key properties of dipentyl pentadecanedioate?
dipentyl pentadecanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl pentadecanedioate is sourced from PubChem (CID 87116442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).