(2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal

C19H26O4 — CID 6438691

IUPAC(2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal
SMILESCC(C)=CCC/C(C)=C/C/C(C=O)=C\CCC1=CC(=O)OC1O
InChIInChI=1S/C19H26O4/c1-14(2)6-4-7-15(3)10-11-16(13-20)8-5-9-17-12-18(21)23-19(17)22/h6,8,10,12-13,19,22H,4-5,7,9,11H2,1-3H3/b15-10+,16-8+
InChIKeyHTSFZYLQNVNCQC-QJPCTQKWSA-N
MW318.41 g/mol
LogP3.78
Rot. Bonds9

About (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal

(2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal (PubChem CID 6438691) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal.

Molecular Properties

Compound Name(2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal
PubChem CID6438691
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal
SMILESCC(C)=CCC/C(C)=C/C/C(C=O)=C\CCC1=CC(=O)OC1O
InChIInChI=1S/C19H26O4/c1-14(2)6-4-7-15(3)10-11-16(13-20)8-5-9-17-12-18(21)23-19(17)22/h6,8,10,12-13,19,22H,4-5,7,9,11H2,1-3H3/b15-10+,16-8+
InChIKeyHTSFZYLQNVNCQC-QJPCTQKWSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-propyl-2H-furan-5-one
CID 12864800
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164625494
(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164627489
6,10-Bis(acetoxymethyl)-12-hydroxy-2-methyl-2,6,10-dodecatrienal
CID 14466190
16,18-Dihydroxy-2,6,10,14-phytatetraen-1,20-olide
CID 14588990
17,18-Dihydroxy-2,6,10,14-phytatetraen-1,20-olide
CID 14588991
(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
CID 14605601
2,6,10-Trimethyl-13-(5-oxo-2,5-dihydrofuran-3-yl)trideca-2,6,10-trienoic acid
CID 71405144
2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 73197366
(2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
CID 101277244
[6-(Acetyloxymethyl)-8-hydroxy-2-(4-methyl-5-oxopent-3-enyl)octa-2,6-dienyl] acetate
CID 129685999

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal?
The IUPAC name of (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal (CID 6438691) is (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal.
What is the SMILES notation for (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal?
The canonical SMILES for (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal is CC(C)=CCC/C(C)=C/C/C(C=O)=C\CCC1=CC(=O)OC1O.
What is the InChIKey of (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal?
The InChIKey is HTSFZYLQNVNCQC-QJPCTQKWSA-N. The full InChI is InChI=1S/C19H26O4/c1-14(2)6-4-7-15(3)10-11-16(13-20)8-5-9-17-12-18(21)23-19(17)22/h6,8,10,12-13,19,22H,4-5,7,9,11H2,1-3H3/b15-10+,16-8+.
What are the key properties of (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal?
(2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal has a molecular weight of 318.41 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-5,9-dimethyldeca-4,8-dienal is sourced from PubChem (CID 6438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).