ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate

C22H42O6 — CID 126491531

IUPACethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate
SMILESCCCCOCC1OC(CC(=O)OCC)C(OCCCC)CC1OCCCC
InChIInChI=1S/C22H42O6/c1-5-9-12-24-17-21-19(27-14-11-7-3)15-18(26-13-10-6-2)20(28-21)16-22(23)25-8-4/h18-21H,5-17H2,1-4H3
InChIKeyDPFXAHDJACFGCK-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.28
Rot. Bonds16

About ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate

ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate (PubChem CID 126491531) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate
PubChem CID126491531
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Nameethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate
SMILESCCCCOCC1OC(CC(=O)OCC)C(OCCCC)CC1OCCCC
InChIInChI=1S/C22H42O6/c1-5-9-12-24-17-21-19(27-14-11-7-3)15-18(26-13-10-6-2)20(28-21)16-22(23)25-8-4/h18-21H,5-17H2,1-4H3
InChIKeyDPFXAHDJACFGCK-UHFFFAOYSA-N
XLogP4.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate (CID 126491531) is ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate is CCCCOCC1OC(CC(=O)OCC)C(OCCCC)CC1OCCCC.
What is the InChIKey of ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate?
The InChIKey is DPFXAHDJACFGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-5-9-12-24-17-21-19(27-14-11-7-3)15-18(26-13-10-6-2)20(28-21)16-22(23)25-8-4/h18-21H,5-17H2,1-4H3.
What are the key properties of ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate?
ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate has a molecular weight of 402.57 g/mol, XLogP of 4.28, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 126491531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).