ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate

C27H40O8 — CID 23344854

IUPACethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate
SMILESCCCCCC(=O)/C=C/c1oc(COC(=O)C(C)(C)C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C27H40O8/c1-6-8-10-13-20(28)15-16-23-25(33-17-12-9-11-14-24(30)32-7-2)22(29)18-21(35-23)19-34-26(31)27(3,4)5/h15-16,18H,6-14,17,19H2,1-5H3/b16-15+
InChIKeyKCZHOCVYGSFIJA-FOCLMDBBSA-N
MW492.61 g/mol
LogP5.39
Rot. Bonds16

About ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate

ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate (PubChem CID 23344854) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate
PubChem CID23344854
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Nameethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate
SMILESCCCCCC(=O)/C=C/c1oc(COC(=O)C(C)(C)C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C27H40O8/c1-6-8-10-13-20(28)15-16-23-25(33-17-12-9-11-14-24(30)32-7-2)22(29)18-21(35-23)19-34-26(31)27(3,4)5/h15-16,18H,6-14,17,19H2,1-5H3/b16-15+
InChIKeyKCZHOCVYGSFIJA-FOCLMDBBSA-N
XLogP5.39
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate (CID 23344854) is ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate is CCCCCC(=O)/C=C/c1oc(COC(=O)C(C)(C)C)cc(=O)c1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
The InChIKey is KCZHOCVYGSFIJA-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H40O8/c1-6-8-10-13-20(28)15-16-23-25(33-17-12-9-11-14-24(30)32-7-2)22(29)18-21(35-23)19-34-26(31)27(3,4)5/h15-16,18H,6-14,17,19H2,1-5H3/b16-15+.
What are the key properties of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate has a molecular weight of 492.61 g/mol, XLogP of 5.39, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate is sourced from PubChem (CID 23344854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).