2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate

C32H62O5 — CID 174899861

IUPAC2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC(=O)OCC(CC)CCCC)C1OCOCO1
InChIInChI=1S/C32H62O5/c1-4-7-9-10-11-13-16-19-23-30(32-36-27-34-28-37-32)24-20-17-14-12-15-18-21-25-31(33)35-26-29(6-3)22-8-5-2/h29-30,32H,4-28H2,1-3H3
InChIKeyAOHMOBYRVRGFGG-UHFFFAOYSA-N
MW526.84 g/mol
LogP9.71
Rot. Bonds26

About 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate

2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate (PubChem CID 174899861) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate.

Molecular Properties

Compound Name2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate
PubChem CID174899861
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC(=O)OCC(CC)CCCC)C1OCOCO1
InChIInChI=1S/C32H62O5/c1-4-7-9-10-11-13-16-19-23-30(32-36-27-34-28-37-32)24-20-17-14-12-15-18-21-25-31(33)35-26-29(6-3)22-8-5-2/h29-30,32H,4-28H2,1-3H3
InChIKeyAOHMOBYRVRGFGG-UHFFFAOYSA-N
XLogP9.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate?
The IUPAC name of 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate (CID 174899861) is 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate.
What is the SMILES notation for 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate?
The canonical SMILES for 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate is CCCCCCCCCCC(CCCCCCCCCC(=O)OCC(CC)CCCC)C1OCOCO1.
What is the InChIKey of 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate?
The InChIKey is AOHMOBYRVRGFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O5/c1-4-7-9-10-11-13-16-19-23-30(32-36-27-34-28-37-32)24-20-17-14-12-15-18-21-25-31(33)35-26-29(6-3)22-8-5-2/h29-30,32H,4-28H2,1-3H3.
What are the key properties of 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate?
2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate has a molecular weight of 526.84 g/mol, XLogP of 9.71, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate is sourced from PubChem (CID 174899861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).