ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate

C18H26O5 — CID 177389872

IUPACethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate
SMILESCCCCC/C(=C/C(=O)OCC)c1cc(C(=O)OCC)c(C)o1
InChIInChI=1S/C18H26O5/c1-5-8-9-10-14(11-17(19)21-6-2)16-12-15(13(4)23-16)18(20)22-7-3/h11-12H,5-10H2,1-4H3/b14-11-
InChIKeyATGMPAOSORPHRT-KAMYIIQDSA-N
MW322.40 g/mol
LogP4.29
Rot. Bonds9

About ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate

ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate (PubChem CID 177389872) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate
PubChem CID177389872
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate
SMILESCCCCC/C(=C/C(=O)OCC)c1cc(C(=O)OCC)c(C)o1
InChIInChI=1S/C18H26O5/c1-5-8-9-10-14(11-17(19)21-6-2)16-12-15(13(4)23-16)18(20)22-7-3/h11-12H,5-10H2,1-4H3/b14-11-
InChIKeyATGMPAOSORPHRT-KAMYIIQDSA-N
XLogP4.29
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
CID 102250645
ethyl 3-[(Z)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
CID 102250644
ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate
CID 122232658
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyphenyl]oct-2-enoate
CID 54227728
methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate
CID 134693477
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
CID 23658634

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate (CID 177389872) is ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate is CCCCC/C(=C/C(=O)OCC)c1cc(C(=O)OCC)c(C)o1.
What is the InChIKey of ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate?
The InChIKey is ATGMPAOSORPHRT-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-8-9-10-14(11-17(19)21-6-2)16-12-15(13(4)23-16)18(20)22-7-3/h11-12H,5-10H2,1-4H3/b14-11-.
What are the key properties of ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate?
ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 177389872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).