[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate

C27H50O6 — CID 153294113

IUPAC[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
SMILESCCCCC(CC)COC(=O)CCCCOC(=O)CCCCCOC(=O)CCCCC(C)C
InChIInChI=1S/C27H50O6/c1-5-7-16-24(6-2)22-33-27(30)19-12-14-21-32-25(28)17-9-8-13-20-31-26(29)18-11-10-15-23(3)4/h23-24H,5-22H2,1-4H3
InChIKeyHPLLAHQCNWCLRZ-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.78
Rot. Bonds22

About [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate

[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate (PubChem CID 153294113) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate.

Molecular Properties

Compound Name[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
PubChem CID153294113
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
SMILESCCCCC(CC)COC(=O)CCCCOC(=O)CCCCCOC(=O)CCCCC(C)C
InChIInChI=1S/C27H50O6/c1-5-7-16-24(6-2)22-33-27(30)19-12-14-21-32-25(28)17-9-8-13-20-31-26(29)18-11-10-15-23(3)4/h23-24H,5-22H2,1-4H3
InChIKeyHPLLAHQCNWCLRZ-UHFFFAOYSA-N
XLogP6.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 5-methylhexanoate
CID 129117635
8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
CID 121469699
16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469986
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623

Frequently Asked Questions

What is the IUPAC name of [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate?
The IUPAC name of [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate (CID 153294113) is [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate.
What is the SMILES notation for [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate?
The canonical SMILES for [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate is CCCCC(CC)COC(=O)CCCCOC(=O)CCCCCOC(=O)CCCCC(C)C.
What is the InChIKey of [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate?
The InChIKey is HPLLAHQCNWCLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-5-7-16-24(6-2)22-33-27(30)19-12-14-21-32-25(28)17-9-8-13-20-31-26(29)18-11-10-15-23(3)4/h23-24H,5-22H2,1-4H3.
What are the key properties of [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate?
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate has a molecular weight of 470.69 g/mol, XLogP of 6.78, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate is sourced from PubChem (CID 153294113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).