[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate

C23H44O4 — CID 141314514

IUPAC[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
SMILESCCCCCCC(=O)OCC(CC)CC(CC)COC(=O)CCCCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-13-15-22(24)26-18-20(7-3)17-21(8-4)19-27-23(25)16-14-12-10-6-2/h20-21H,5-19H2,1-4H3
InChIKeyHJEVDBUMPJXHJJ-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.46
Rot. Bonds18

About [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate

[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate (PubChem CID 141314514) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate.

Molecular Properties

Compound Name[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
PubChem CID141314514
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
SMILESCCCCCCC(=O)OCC(CC)CC(CC)COC(=O)CCCCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-13-15-22(24)26-18-20(7-3)17-21(8-4)19-27-23(25)16-14-12-10-6-2/h20-21H,5-19H2,1-4H3
InChIKeyHJEVDBUMPJXHJJ-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.46
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

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate?
The IUPAC name of [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate (CID 141314514) is [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate.
What is the SMILES notation for [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate?
The canonical SMILES for [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate is CCCCCCC(=O)OCC(CC)CC(CC)COC(=O)CCCCCC.
What is the InChIKey of [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate?
The InChIKey is HJEVDBUMPJXHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-9-11-13-15-22(24)26-18-20(7-3)17-21(8-4)19-27-23(25)16-14-12-10-6-2/h20-21H,5-19H2,1-4H3.
What are the key properties of [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate?
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate has a molecular weight of 384.60 g/mol, XLogP of 6.46, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate is sourced from PubChem (CID 141314514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).