2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate

C45H88O4 — CID 146576807

IUPAC2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCC)CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C45H88O4/c1-5-9-12-14-16-17-18-19-20-21-22-23-25-29-33-39-45(47)49-41-43(36-31-27-24-15-13-10-6-2)37-32-28-26-30-34-38-44(46)48-40-42(8-4)35-11-7-3/h42-43H,5-41H2,1-4H3
InChIKeyAKHBOHXXUDIPCD-UHFFFAOYSA-N
MW693.19 g/mol
LogP15.04
Rot. Bonds40

About 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate

2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate (PubChem CID 146576807) has the molecular formula C45H88O4 and a molecular weight of 693.19 g/mol. Its IUPAC name is 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
PubChem CID146576807
Molecular FormulaC45H88O4
Molecular Weight693.19 g/mol
Exact Mass692.67
IUPAC Name2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCC)CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C45H88O4/c1-5-9-12-14-16-17-18-19-20-21-22-23-25-29-33-39-45(47)49-41-43(36-31-27-24-15-13-10-6-2)37-32-28-26-30-34-38-44(46)48-40-42(8-4)35-11-7-3/h42-43H,5-41H2,1-4H3
InChIKeyAKHBOHXXUDIPCD-UHFFFAOYSA-N
XLogP15.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.19
LogP ≤ 515.04
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

2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate?
The IUPAC name of 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate (CID 146576807) is 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate.
What is the SMILES notation for 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate?
The canonical SMILES for 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCC)CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate?
The InChIKey is AKHBOHXXUDIPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O4/c1-5-9-12-14-16-17-18-19-20-21-22-23-25-29-33-39-45(47)49-41-43(36-31-27-24-15-13-10-6-2)37-32-28-26-30-34-38-44(46)48-40-42(8-4)35-11-7-3/h42-43H,5-41H2,1-4H3.
What are the key properties of 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate?
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate has a molecular weight of 693.19 g/mol, XLogP of 15.04, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate is sourced from PubChem (CID 146576807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).