10-O-octyl 1-O-pentyl decanedioate

C23H44O4 — CID 91729267

IUPAC10-O-octyl 1-O-pentyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-8-13-17-21-27-23(25)19-15-12-10-9-11-14-18-22(24)26-20-16-6-4-2/h3-21H2,1-2H3
InChIKeyHCLXMRIUFOFXNK-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.74
Rot. Bonds20

About 10-O-octyl 1-O-pentyl decanedioate

10-O-octyl 1-O-pentyl decanedioate (PubChem CID 91729267) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 10-O-octyl 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-octyl 1-O-pentyl decanedioate
PubChem CID91729267
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name10-O-octyl 1-O-pentyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-8-13-17-21-27-23(25)19-15-12-10-9-11-14-18-22(24)26-20-16-6-4-2/h3-21H2,1-2H3
InChIKeyHCLXMRIUFOFXNK-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.74
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 10-O-octyl 1-O-pentyl decanedioate?
The IUPAC name of 10-O-octyl 1-O-pentyl decanedioate (CID 91729267) is 10-O-octyl 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-octyl 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-octyl 1-O-pentyl decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCC.
What is the InChIKey of 10-O-octyl 1-O-pentyl decanedioate?
The InChIKey is HCLXMRIUFOFXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-7-8-13-17-21-27-23(25)19-15-12-10-9-11-14-18-22(24)26-20-16-6-4-2/h3-21H2,1-2H3.
What are the key properties of 10-O-octyl 1-O-pentyl decanedioate?
10-O-octyl 1-O-pentyl decanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.74, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-octyl 1-O-pentyl decanedioate is sourced from PubChem (CID 91729267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).