7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate

C28H54O4 — CID 91717890

IUPAC7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C28H54O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27(29)22-19-18-20-23-28(30)32-25-26(5-2)6-3/h26H,4-25H2,1-3H3
InChIKeyJQYMRVZFFMSNPA-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds24

About 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate

7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate (PubChem CID 91717890) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate.

Molecular Properties

Compound Name7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
PubChem CID91717890
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C28H54O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27(29)22-19-18-20-23-28(30)32-25-26(5-2)6-3/h26H,4-25H2,1-3H3
InChIKeyJQYMRVZFFMSNPA-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
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

10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
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
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
7-ethylhexadecyl hexanoate
CID 141147025
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514

Frequently Asked Questions

What is the IUPAC name of 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate?
The IUPAC name of 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate (CID 91717890) is 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate.
What is the SMILES notation for 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate?
The canonical SMILES for 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate is CCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(CC)CC.
What is the InChIKey of 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate?
The InChIKey is JQYMRVZFFMSNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27(29)22-19-18-20-23-28(30)32-25-26(5-2)6-3/h26H,4-25H2,1-3H3.
What are the key properties of 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate?
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate is sourced from PubChem (CID 91717890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).