(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate

C29H40O4 — CID 67724060

IUPAC(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1=C(CC)OC(C)C1=O
InChIInChI=1S/C29H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(30)33-29-26(5-2)32-25(3)28(29)31/h6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3
InChIKeyLOAFGCXDTPBNFB-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.62
Rot. Bonds16

About (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate

(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 67724060) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate
PubChem CID67724060
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1=C(CC)OC(C)C1=O
InChIInChI=1S/C29H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(30)33-29-26(5-2)32-25(3)28(29)31/h6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3
InChIKeyLOAFGCXDTPBNFB-UHFFFAOYSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl dodeca-6,9-dienoate
CID 123311078
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 54721080
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
docosa-4,7,10,13,16,19-hexaenoyl chloride
CID 57304560
3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
[(E)-hept-4-enoyl] (E)-hept-4-enoate
CID 22081122
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate (CID 67724060) is (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1=C(CC)OC(C)C1=O.
What is the InChIKey of (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is LOAFGCXDTPBNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(30)33-29-26(5-2)32-25(3)28(29)31/h6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3.
What are the key properties of (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
(2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 452.64 g/mol, XLogP of 7.62, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-4-oxofuran-3-yl) docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 67724060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).