5-O-octyl 1-O-pentyl pentanedioate

C18H34O4 — CID 91708687

IUPAC5-O-octyl 1-O-pentyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C18H34O4/c1-3-5-7-8-9-11-16-22-18(20)14-12-13-17(19)21-15-10-6-4-2/h3-16H2,1-2H3
InChIKeyOKOYXOIKZCMHFC-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds15

About 5-O-octyl 1-O-pentyl pentanedioate

5-O-octyl 1-O-pentyl pentanedioate (PubChem CID 91708687) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 5-O-octyl 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-octyl 1-O-pentyl pentanedioate
PubChem CID91708687
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name5-O-octyl 1-O-pentyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C18H34O4/c1-3-5-7-8-9-11-16-22-18(20)14-12-13-17(19)21-15-10-6-4-2/h3-16H2,1-2H3
InChIKeyOKOYXOIKZCMHFC-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
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

5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592
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

Frequently Asked Questions

What is the IUPAC name of 5-O-octyl 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-octyl 1-O-pentyl pentanedioate (CID 91708687) is 5-O-octyl 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-octyl 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-octyl 1-O-pentyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OCCCCC.
What is the InChIKey of 5-O-octyl 1-O-pentyl pentanedioate?
The InChIKey is OKOYXOIKZCMHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-7-8-9-11-16-22-18(20)14-12-13-17(19)21-15-10-6-4-2/h3-16H2,1-2H3.
What are the key properties of 5-O-octyl 1-O-pentyl pentanedioate?
5-O-octyl 1-O-pentyl pentanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-octyl 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).