1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate

C37H66O8 — CID 58850733

IUPAC1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=COC(=O)CCCC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H66O8/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44-35(41)37(6,8-2)31-36(4,5)34(40)45-30-29-43-33(39)27-25-26-32(38)42-9-3/h9H,3,7-8,10-31H2,1-2,4-6H3
InChIKeyPXMPASSTYPSHER-UHFFFAOYSA-N
MW638.93 g/mol
LogP9.57
Rot. Bonds30

About 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 58850733) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID58850733
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=COC(=O)CCCC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H66O8/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44-35(41)37(6,8-2)31-36(4,5)34(40)45-30-29-43-33(39)27-25-26-32(38)42-9-3/h9H,3,7-8,10-31H2,1-2,4-6H3
InChIKeyPXMPASSTYPSHER-UHFFFAOYSA-N
XLogP9.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 58850733) is 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate is C=COC(=O)CCCC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is PXMPASSTYPSHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O8/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44-35(41)37(6,8-2)31-36(4,5)34(40)45-30-29-43-33(39)27-25-26-32(38)42-9-3/h9H,3,7-8,10-31H2,1-2,4-6H3.
What are the key properties of 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 638.93 g/mol, XLogP of 9.57, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(5-ethenoxy-5-oxopentanoyl)oxyethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 58850733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).