ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate

C28H54O3 — CID 173129378

IUPACethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate
SMILESCCCCC(CCC1CCCCCCCCCCCCCCCCCO1)C(=O)OCC
InChIInChI=1S/C28H54O3/c1-3-5-21-26(28(29)30-4-2)23-24-27-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-31-27/h26-27H,3-25H2,1-2H3
InChIKeyLGBGDIPAZFWKIP-UHFFFAOYSA-N
MW438.74 g/mol
LogP8.78
Rot. Bonds8

About ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate

ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate (PubChem CID 173129378) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate
PubChem CID173129378
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Nameethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate
SMILESCCCCC(CCC1CCCCCCCCCCCCCCCCCO1)C(=O)OCC
InChIInChI=1S/C28H54O3/c1-3-5-21-26(28(29)30-4-2)23-24-27-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-31-27/h26-27H,3-25H2,1-2H3
InChIKeyLGBGDIPAZFWKIP-UHFFFAOYSA-N
XLogP8.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
ethyl 2-methoxy-3-(oxan-2-yl)propanoate
CID 10727451
1-(oxan-2-yl)nonan-3-amine
CID 115833397
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
2-ethyl-4-(oxolan-2-yl)butanoic acid
CID 65161630
ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
propyl 4-(oxan-2-yl)butanoate
CID 142409064
6-amino-2-[2-(oxolan-2-yl)ethyl]hexanoic acid
CID 104681591
ethyl 2-(2-bromoethyl)hexanoate
CID 19911410
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate?
The IUPAC name of ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate (CID 173129378) is ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate.
What is the SMILES notation for ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate?
The canonical SMILES for ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate is CCCCC(CCC1CCCCCCCCCCCCCCCCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate?
The InChIKey is LGBGDIPAZFWKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-3-5-21-26(28(29)30-4-2)23-24-27-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-31-27/h26-27H,3-25H2,1-2H3.
What are the key properties of ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate?
ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate has a molecular weight of 438.74 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate is sourced from PubChem (CID 173129378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).