(E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal

C15H20O4 — CID 163046308

IUPAC(E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
SMILESC/C(C=O)=C\CCC1=C[C@@H](C/C(C)=C/CO)OC1=O
InChIInChI=1S/C15H20O4/c1-11(6-7-16)8-14-9-13(15(18)19-14)5-3-4-12(2)10-17/h4,6,9-10,14,16H,3,5,7-8H2,1-2H3/b11-6+,12-4+/t14-/m1/s1
InChIKeyKGIWNVMOVZPBAX-CKBZXIAFSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds7

About (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal

(E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal (PubChem CID 163046308) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
PubChem CID163046308
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
SMILESC/C(C=O)=C\CCC1=C[C@@H](C/C(C)=C/CO)OC1=O
InChIInChI=1S/C15H20O4/c1-11(6-7-16)8-14-9-13(15(18)19-14)5-3-4-12(2)10-17/h4,6,9-10,14,16H,3,5,7-8H2,1-2H3/b11-6+,12-4+/t14-/m1/s1
InChIKeyKGIWNVMOVZPBAX-CKBZXIAFSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
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

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Manoalogue
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CID 71665738
Aspergilactone A
CID 146682548
Manshurolide
CID 14527198
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(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
Aspergilactone B
CID 146682549
(3Z,6R,10E,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,10-diene-2,8-dione
CID 101670024
Penicilactone A
CID 146683020

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
The IUPAC name of (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal (CID 163046308) is (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal.
What is the SMILES notation for (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
The canonical SMILES for (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal is C/C(C=O)=C\CCC1=C[C@@H](C/C(C)=C/CO)OC1=O.
What is the InChIKey of (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
The InChIKey is KGIWNVMOVZPBAX-CKBZXIAFSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(6-7-16)8-14-9-13(15(18)19-14)5-3-4-12(2)10-17/h4,6,9-10,14,16H,3,5,7-8H2,1-2H3/b11-6+,12-4+/t14-/m1/s1.
What are the key properties of (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
(E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal has a molecular weight of 264.32 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal is sourced from PubChem (CID 163046308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).