1-O-hexyl 5-O-tetradecyl pentanedioate

C25H48O4 — CID 91705533

IUPAC1-O-hexyl 5-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C25H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-20-24(26)28-22-17-8-6-4-2/h3-23H2,1-2H3
InChIKeyQUGKGWPUUDLCIT-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.52
Rot. Bonds22

About 1-O-hexyl 5-O-tetradecyl pentanedioate

1-O-hexyl 5-O-tetradecyl pentanedioate (PubChem CID 91705533) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-hexyl 5-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name1-O-hexyl 5-O-tetradecyl pentanedioate
PubChem CID91705533
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-hexyl 5-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C25H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-20-24(26)28-22-17-8-6-4-2/h3-23H2,1-2H3
InChIKeyQUGKGWPUUDLCIT-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

5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
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
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
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

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 5-O-tetradecyl pentanedioate?
The IUPAC name of 1-O-hexyl 5-O-tetradecyl pentanedioate (CID 91705533) is 1-O-hexyl 5-O-tetradecyl pentanedioate.
What is the SMILES notation for 1-O-hexyl 5-O-tetradecyl pentanedioate?
The canonical SMILES for 1-O-hexyl 5-O-tetradecyl pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 5-O-tetradecyl pentanedioate?
The InChIKey is QUGKGWPUUDLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-20-24(26)28-22-17-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of 1-O-hexyl 5-O-tetradecyl pentanedioate?
1-O-hexyl 5-O-tetradecyl pentanedioate 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 1-O-hexyl 5-O-tetradecyl pentanedioate is sourced from PubChem (CID 91705533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).