(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal

C15H20O5 — CID 101039080

IUPAC(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal
SMILESCC(C)=CCC/C(C=O)=C/CC(O)C1=CC(=O)OC1O
InChIInChI=1S/C15H20O5/c1-10(2)4-3-5-11(9-16)6-7-13(17)12-8-14(18)20-15(12)19/h4,6,8-9,13,15,17,19H,3,5,7H2,1-2H3/b11-6-
InChIKeyQKCSIMGJPVINON-WDZFZDKYSA-N
MW280.32 g/mol
LogP1.41
Rot. Bonds7

About (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal

(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal (PubChem CID 101039080) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal.

Molecular Properties

Compound Name(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal
PubChem CID101039080
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal
SMILESCC(C)=CCC/C(C=O)=C/CC(O)C1=CC(=O)OC1O
InChIInChI=1S/C15H20O5/c1-10(2)4-3-5-11(9-16)6-7-13(17)12-8-14(18)20-15(12)19/h4,6,8-9,13,15,17,19H,3,5,7H2,1-2H3/b11-6-
InChIKeyQKCSIMGJPVINON-WDZFZDKYSA-N
XLogP1.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]oct-5-enal
CID 162915373
[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
CID 163058078
(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 163048111
2-ethylidene-7-methyloct-6-enal
CID 134495244
3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal
CID 10836859
(2R)-3-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)-2H-furan-5-one
CID 11052134
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
CID 67781513
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate
CID 100956128
2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
CID 19909496
(2R)-2-hydroxy-3-[(1R)-1-hydroxy-2-[1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 134836350

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal?
The IUPAC name of (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal (CID 101039080) is (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal.
What is the SMILES notation for (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal?
The canonical SMILES for (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal is CC(C)=CCC/C(C=O)=C/CC(O)C1=CC(=O)OC1O.
What is the InChIKey of (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal?
The InChIKey is QKCSIMGJPVINON-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H20O5/c1-10(2)4-3-5-11(9-16)6-7-13(17)12-8-14(18)20-15(12)19/h4,6,8-9,13,15,17,19H,3,5,7H2,1-2H3/b11-6-.
What are the key properties of (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal?
(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal has a molecular weight of 280.32 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal is sourced from PubChem (CID 101039080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).