6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid

C13H20O6 — CID 87076914

IUPAC6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
SMILESC=C(C)C(=O)OC(C)COC(=O)CCCCC(=O)O
InChIInChI=1S/C13H20O6/c1-9(2)13(17)19-10(3)8-18-12(16)7-5-4-6-11(14)15/h10H,1,4-8H2,2-3H3,(H,14,15)
InChIKeyNIOKQFIUPAMLEU-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.68
Rot. Bonds9

About 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid

6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid (PubChem CID 87076914) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
PubChem CID87076914
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
SMILESC=C(C)C(=O)OC(C)COC(=O)CCCCC(=O)O
InChIInChI=1S/C13H20O6/c1-9(2)13(17)19-10(3)8-18-12(16)7-5-4-6-11(14)15/h10H,1,4-8H2,2-3H3,(H,14,15)
InChIKeyNIOKQFIUPAMLEU-UHFFFAOYSA-N
XLogP1.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
3-[methyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
CID 58974134
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029
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
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
CID 58974136
2-acetyloxypropyl hexanoate
CID 130305079
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid (CID 87076914) is 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid is C=C(C)C(=O)OC(C)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid?
The InChIKey is NIOKQFIUPAMLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(2)13(17)19-10(3)8-18-12(16)7-5-4-6-11(14)15/h10H,1,4-8H2,2-3H3,(H,14,15).
What are the key properties of 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid?
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid is sourced from PubChem (CID 87076914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).