[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate

C29H52O5 — CID 169317599

IUPAC[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(CCCCO)COC(=O)CCCCCCCCC=C
InChIInChI=1S/C29H52O5/c1-3-5-7-9-11-13-15-17-22-28(31)33-25-27(21-19-20-24-30)26-34-29(32)23-18-16-14-12-10-8-6-4-2/h3-4,27,30H,1-2,5-26H2
InChIKeyABSYHCKNIYEOEG-UHFFFAOYSA-N
MW480.73 g/mol
LogP7.47
Rot. Bonds26

About [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate

[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate (PubChem CID 169317599) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate.

Molecular Properties

Compound Name[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate
PubChem CID169317599
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Name[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(CCCCO)COC(=O)CCCCCCCCC=C
InChIInChI=1S/C29H52O5/c1-3-5-7-9-11-13-15-17-22-28(31)33-25-27(21-19-20-24-30)26-34-29(32)23-18-16-14-12-10-8-6-4-2/h3-4,27,30H,1-2,5-26H2
InChIKeyABSYHCKNIYEOEG-UHFFFAOYSA-N
XLogP7.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate?
The IUPAC name of [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate (CID 169317599) is [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate.
What is the SMILES notation for [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate?
The canonical SMILES for [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate is C=CCCCCCCCCC(=O)OCC(CCCCO)COC(=O)CCCCCCCCC=C.
What is the InChIKey of [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate?
The InChIKey is ABSYHCKNIYEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O5/c1-3-5-7-9-11-13-15-17-22-28(31)33-25-27(21-19-20-24-30)26-34-29(32)23-18-16-14-12-10-8-6-4-2/h3-4,27,30H,1-2,5-26H2.
What are the key properties of [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate?
[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate has a molecular weight of 480.73 g/mol, XLogP of 7.47, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate is sourced from PubChem (CID 169317599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).