bis(6-ethenoxyhexyl) pentanedioate

C21H36O6 — CID 90256894

IUPACbis(6-ethenoxyhexyl) pentanedioate
SMILESC=COCCCCCCOC(=O)CCCC(=O)OCCCCCCOC=C
InChIInChI=1S/C21H36O6/c1-3-24-16-9-5-7-11-18-26-20(22)14-13-15-21(23)27-19-12-8-6-10-17-25-4-2/h3-4H,1-2,5-19H2
InChIKeyCDCWFXNXHJVHJV-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.68
Rot. Bonds20

About bis(6-ethenoxyhexyl) pentanedioate

bis(6-ethenoxyhexyl) pentanedioate (PubChem CID 90256894) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is bis(6-ethenoxyhexyl) pentanedioate.

Molecular Properties

Compound Namebis(6-ethenoxyhexyl) pentanedioate
PubChem CID90256894
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namebis(6-ethenoxyhexyl) pentanedioate
SMILESC=COCCCCCCOC(=O)CCCC(=O)OCCCCCCOC=C
InChIInChI=1S/C21H36O6/c1-3-24-16-9-5-7-11-18-26-20(22)14-13-15-21(23)27-19-12-8-6-10-17-25-4-2/h3-4H,1-2,5-19H2
InChIKeyCDCWFXNXHJVHJV-UHFFFAOYSA-N
XLogP4.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(4-ethenoxybutoxy)-8-oxooctanoic acid
CID 175367691
bis(3-ethenoxypropyl) 4-aminoheptanedioate
CID 89325626
1,16-bis(ethenoxy)hexadecane
CID 19877850
5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
bis(pent-4-enyl) decanedioate
CID 91694638
1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
CID 91706418
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
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622

Frequently Asked Questions

What is the IUPAC name of bis(6-ethenoxyhexyl) pentanedioate?
The IUPAC name of bis(6-ethenoxyhexyl) pentanedioate (CID 90256894) is bis(6-ethenoxyhexyl) pentanedioate.
What is the SMILES notation for bis(6-ethenoxyhexyl) pentanedioate?
The canonical SMILES for bis(6-ethenoxyhexyl) pentanedioate is C=COCCCCCCOC(=O)CCCC(=O)OCCCCCCOC=C.
What is the InChIKey of bis(6-ethenoxyhexyl) pentanedioate?
The InChIKey is CDCWFXNXHJVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-24-16-9-5-7-11-18-26-20(22)14-13-15-21(23)27-19-12-8-6-10-17-25-4-2/h3-4H,1-2,5-19H2.
What are the key properties of bis(6-ethenoxyhexyl) pentanedioate?
bis(6-ethenoxyhexyl) pentanedioate has a molecular weight of 384.51 g/mol, XLogP of 4.68, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-ethenoxyhexyl) pentanedioate is sourced from PubChem (CID 90256894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).