ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate

C21H32O6 — CID 23344859

IUPACethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)/C=C/c1occc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C21H32O6/c1-3-5-7-10-17(22)12-13-19-21(18(23)14-16-26-19)27-15-9-6-8-11-20(24)25-4-2/h12-14,16-17,22H,3-11,15H2,1-2H3/b13-12+
InChIKeyXXNMHBUHXVUOEL-OUKQBFOZSA-N
MW380.48 g/mol
LogP4.10
Rot. Bonds14

About ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate

ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate (PubChem CID 23344859) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
PubChem CID23344859
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Nameethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)/C=C/c1occc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C21H32O6/c1-3-5-7-10-17(22)12-13-19-21(18(23)14-16-26-19)27-15-9-6-8-11-20(24)25-4-2/h12-14,16-17,22H,3-11,15H2,1-2H3/b13-12+
InChIKeyXXNMHBUHXVUOEL-OUKQBFOZSA-N
XLogP4.10
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
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 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate (CID 23344859) is ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate is CCCCCC(O)/C=C/c1occc(=O)c1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
The InChIKey is XXNMHBUHXVUOEL-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-5-7-10-17(22)12-13-19-21(18(23)14-16-26-19)27-15-9-6-8-11-20(24)25-4-2/h12-14,16-17,22H,3-11,15H2,1-2H3/b13-12+.
What are the key properties of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate has a molecular weight of 380.48 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate is sourced from PubChem (CID 23344859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).