5-O-hexadecyl 1-O-octyl pentanedioate

C29H56O4 — CID 91709211

IUPAC5-O-hexadecyl 1-O-octyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-27-33-29(31)25-23-24-28(30)32-26-21-19-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyVMNLHSUNHDFFNB-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.08
Rot. Bonds26

About 5-O-hexadecyl 1-O-octyl pentanedioate

5-O-hexadecyl 1-O-octyl pentanedioate (PubChem CID 91709211) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 5-O-hexadecyl 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-hexadecyl 1-O-octyl pentanedioate
PubChem CID91709211
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name5-O-hexadecyl 1-O-octyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-27-33-29(31)25-23-24-28(30)32-26-21-19-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyVMNLHSUNHDFFNB-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

5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
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-hexadecyl 1-O-octyl pentanedioate?
The IUPAC name of 5-O-hexadecyl 1-O-octyl pentanedioate (CID 91709211) is 5-O-hexadecyl 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-hexadecyl 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-hexadecyl 1-O-octyl pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCC.
What is the InChIKey of 5-O-hexadecyl 1-O-octyl pentanedioate?
The InChIKey is VMNLHSUNHDFFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-27-33-29(31)25-23-24-28(30)32-26-21-19-10-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of 5-O-hexadecyl 1-O-octyl pentanedioate?
5-O-hexadecyl 1-O-octyl 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 5-O-hexadecyl 1-O-octyl pentanedioate is sourced from PubChem (CID 91709211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).