3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid

C12H18O8 — CID 20793476

IUPAC3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid
SMILESC=CC(=O)OCC(COC(C)=O)OCOCCC(=O)O
InChIInChI=1S/C12H18O8/c1-3-12(16)19-7-10(6-18-9(2)13)20-8-17-5-4-11(14)15/h3,10H,1,4-8H2,2H3,(H,14,15)
InChIKeyDDTDQNFPCCIJFL-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.11
Rot. Bonds11

About 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid

3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid (PubChem CID 20793476) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid
PubChem CID20793476
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid
SMILESC=CC(=O)OCC(COC(C)=O)OCOCCC(=O)O
InChIInChI=1S/C12H18O8/c1-3-12(16)19-7-10(6-18-9(2)13)20-8-17-5-4-11(14)15/h3,10H,1,4-8H2,2H3,(H,14,15)
InChIKeyDDTDQNFPCCIJFL-UHFFFAOYSA-N
XLogP0.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-prop-2-enoyloxyethoxymethoxy)propanoic acid
CID 20793408
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
(3-acetyloxy-2-prop-2-enoyloxypropyl) 3-[2-[bis[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]ethyl-[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]propanoate
CID 140919836
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677
3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
CID 90141069
[1-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propan-2-yl] prop-2-enoate;[2-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl] prop-2-enoate
CID 159523773
4-(acetyloxymethoxy)butanoic acid
CID 90487624

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid?
The IUPAC name of 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid (CID 20793476) is 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid.
What is the SMILES notation for 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid?
The canonical SMILES for 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid is C=CC(=O)OCC(COC(C)=O)OCOCCC(=O)O.
What is the InChIKey of 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid?
The InChIKey is DDTDQNFPCCIJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-3-12(16)19-7-10(6-18-9(2)13)20-8-17-5-4-11(14)15/h3,10H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid?
3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid is sourced from PubChem (CID 20793476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).