1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate

C15H24O8 — CID 20643915

IUPAC1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate
SMILESC=CC(=O)OCC(O)COC(=O)CCC(=O)OC(C)(C)COC
InChIInChI=1S/C15H24O8/c1-5-12(17)21-8-11(16)9-22-13(18)6-7-14(19)23-15(2,3)10-20-4/h5,11,16H,1,6-10H2,2-4H3
InChIKeyCUCHNMXLFWYXBP-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.37
Rot. Bonds11

About 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate

1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate (PubChem CID 20643915) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate
PubChem CID20643915
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate
SMILESC=CC(=O)OCC(O)COC(=O)CCC(=O)OC(C)(C)COC
InChIInChI=1S/C15H24O8/c1-5-12(17)21-8-11(16)9-22-13(18)6-7-14(19)23-15(2,3)10-20-4/h5,11,16H,1,6-10H2,2-4H3
InChIKeyCUCHNMXLFWYXBP-UHFFFAOYSA-N
XLogP0.37
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate (CID 20643915) is 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate is C=CC(=O)OCC(O)COC(=O)CCC(=O)OC(C)(C)COC.
What is the InChIKey of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate?
The InChIKey is CUCHNMXLFWYXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c1-5-12(17)21-8-11(16)9-22-13(18)6-7-14(19)23-15(2,3)10-20-4/h5,11,16H,1,6-10H2,2-4H3.
What are the key properties of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate?
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate has a molecular weight of 332.35 g/mol, XLogP of 0.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(1-methoxy-2-methylpropan-2-yl) butanedioate is sourced from PubChem (CID 20643915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).