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

C22H32O6 — CID 23344867

IUPACethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate
SMILESCCCCCC(=O)/C=C/c1oc(C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C22H32O6/c1-4-6-8-11-18(23)13-14-20-22(19(24)16-17(3)28-20)27-15-10-7-9-12-21(25)26-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+
InChIKeyPZYBOZHFVFBSRR-BUHFOSPRSA-N
MW392.49 g/mol
LogP4.61
Rot. Bonds14

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

ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate (PubChem CID 23344867) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate
PubChem CID23344867
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Nameethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate
SMILESCCCCCC(=O)/C=C/c1oc(C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C22H32O6/c1-4-6-8-11-18(23)13-14-20-22(19(24)16-17(3)28-20)27-15-10-7-9-12-21(25)26-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+
InChIKeyPZYBOZHFVFBSRR-BUHFOSPRSA-N
XLogP4.61
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate (CID 23344867) is ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate is CCCCCC(=O)/C=C/c1oc(C)cc(=O)c1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
The InChIKey is PZYBOZHFVFBSRR-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H32O6/c1-4-6-8-11-18(23)13-14-20-22(19(24)16-17(3)28-20)27-15-10-7-9-12-21(25)26-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+.
What are the key properties of ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate?
ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate has a molecular weight of 392.49 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-methyl-4-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]oxyhexanoate is sourced from PubChem (CID 23344867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).