9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal

C17H24O2 — CID 3310372

IUPAC9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal
SMILESC#CCCC1OC1(C)CCC=C(C)CCC=CC=O
InChIInChI=1S/C17H24O2/c1-4-5-12-16-17(3,19-16)13-9-11-15(2)10-7-6-8-14-18/h1,6,8,11,14,16H,5,7,9-10,12-13H2,2-3H3
InChIKeyAQVYZWCGELYKDV-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.82
Rot. Bonds9

About 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal

9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal (PubChem CID 3310372) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal.

Molecular Properties

Compound Name9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal
PubChem CID3310372
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal
SMILESC#CCCC1OC1(C)CCC=C(C)CCC=CC=O
InChIInChI=1S/C17H24O2/c1-4-5-12-16-17(3,19-16)13-9-11-15(2)10-7-6-8-14-18/h1,6,8,11,14,16H,5,7,9-10,12-13H2,2-3H3
InChIKeyAQVYZWCGELYKDV-UHFFFAOYSA-N
XLogP3.82
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal
CID 162910304
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604
3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane
CID 101244322

Frequently Asked Questions

What is the IUPAC name of 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal?
The IUPAC name of 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal (CID 3310372) is 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal.
What is the SMILES notation for 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal?
The canonical SMILES for 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal is C#CCCC1OC1(C)CCC=C(C)CCC=CC=O.
What is the InChIKey of 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal?
The InChIKey is AQVYZWCGELYKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-5-12-16-17(3,19-16)13-9-11-15(2)10-7-6-8-14-18/h1,6,8,11,14,16H,5,7,9-10,12-13H2,2-3H3.
What are the key properties of 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal?
9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal has a molecular weight of 260.38 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal is sourced from PubChem (CID 3310372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).