1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate

C14H20O5 — CID 58882710

IUPAC1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CO/C(C)=C/C(C=O)CC=O
InChIInChI=1S/C14H20O5/c1-10(2)14(17)19-12(4)9-18-11(3)7-13(8-16)5-6-15/h6-8,12-13H,1,5,9H2,2-4H3/b11-7+
InChIKeyCGCOJWDFWOZXRS-YRNVUSSQSA-N
MW268.31 g/mol
LogP1.82
Rot. Bonds9

About 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate

1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 58882710) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
PubChem CID58882710
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CO/C(C)=C/C(C=O)CC=O
InChIInChI=1S/C14H20O5/c1-10(2)14(17)19-12(4)9-18-11(3)7-13(8-16)5-6-15/h6-8,12-13H,1,5,9H2,2-4H3/b11-7+
InChIKeyCGCOJWDFWOZXRS-YRNVUSSQSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-(2-methylprop-2-enoyloxy)propoxyazanium chloride
CID 19386098
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
1-[bis[2-(2-methylprop-2-enoyloxy)propoxy]phosphanyloxy]propan-2-yl 2-methylprop-2-enoate
CID 139653960
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate
CID 87523878

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate (CID 58882710) is 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CO/C(C)=C/C(C=O)CC=O.
What is the InChIKey of 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is CGCOJWDFWOZXRS-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H20O5/c1-10(2)14(17)19-12(4)9-18-11(3)7-13(8-16)5-6-15/h6-8,12-13H,1,5,9H2,2-4H3/b11-7+.
What are the key properties of 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-formyl-6-oxohex-2-en-2-yl]oxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 58882710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).