ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate

C18H26O5 — CID 166126811

IUPACethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate
SMILESCC/C=C/C=C/C1(C)OC(CC(C)OC)=C(C(=O)OCC)C1=O
InChIInChI=1S/C18H26O5/c1-6-8-9-10-11-18(4)16(19)15(17(20)22-7-2)14(23-18)12-13(3)21-5/h8-11,13H,6-7,12H2,1-5H3/b9-8+,11-10+
InChIKeyUWUXLGUZIKHIDL-BNFZFUHLSA-N
MW322.40 g/mol
LogP3.11
Rot. Bonds8

About ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate

ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate (PubChem CID 166126811) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate
PubChem CID166126811
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate
SMILESCC/C=C/C=C/C1(C)OC(CC(C)OC)=C(C(=O)OCC)C1=O
InChIInChI=1S/C18H26O5/c1-6-8-9-10-11-18(4)16(19)15(17(20)22-7-2)14(23-18)12-13(3)21-5/h8-11,13H,6-7,12H2,1-5H3/b9-8+,11-10+
InChIKeyUWUXLGUZIKHIDL-BNFZFUHLSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate with MolForge

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Related Compounds

Methyl (4R,5E,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5283218
clavulone III
CID 5282266
4-epi-clavulone III
CID 5283239
Methyl (4R,5Z,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5282264
17,18-dehydro-clavulone I
CID 5283232
methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate
CID 73353794
Gregatin F1
CID 156581009
Gregatin F2
CID 156581010
Gregatin G1
CID 156581011
Gregatin G2
CID 156581012
4-epi-clavulone II
CID 5282265
Clavulone IV
CID 5282267

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate (CID 166126811) is ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate is CC/C=C/C=C/C1(C)OC(CC(C)OC)=C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate?
The InChIKey is UWUXLGUZIKHIDL-BNFZFUHLSA-N. The full InChI is InChI=1S/C18H26O5/c1-6-8-9-10-11-18(4)16(19)15(17(20)22-7-2)14(23-18)12-13(3)21-5/h8-11,13H,6-7,12H2,1-5H3/b9-8+,11-10+.
What are the key properties of ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate?
ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate is sourced from PubChem (CID 166126811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).