1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate

C15H24O7 — CID 59302077

IUPAC1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
SMILESC=CC(=O)OCC(O)COC(=O)C(C)CC(CC)C(=O)OC
InChIInChI=1S/C15H24O7/c1-5-11(15(19)20-4)7-10(3)14(18)22-9-12(16)8-21-13(17)6-2/h6,10-12,16H,2,5,7-9H2,1,3-4H3
InChIKeyYRTJCHVCAQIYBB-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.85
Rot. Bonds10

About 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate

1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate (PubChem CID 59302077) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
PubChem CID59302077
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
SMILESC=CC(=O)OCC(O)COC(=O)C(C)CC(CC)C(=O)OC
InChIInChI=1S/C15H24O7/c1-5-11(15(19)20-4)7-10(3)14(18)22-9-12(16)8-21-13(17)6-2/h6,10-12,16H,2,5,7-9H2,1,3-4H3
InChIKeyYRTJCHVCAQIYBB-UHFFFAOYSA-N
XLogP0.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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) 5-O-methyl 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate (CID 59302077) is 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate is C=CC(=O)OCC(O)COC(=O)C(C)CC(CC)C(=O)OC.
What is the InChIKey of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate?
The InChIKey is YRTJCHVCAQIYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-5-11(15(19)20-4)7-10(3)14(18)22-9-12(16)8-21-13(17)6-2/h6,10-12,16H,2,5,7-9H2,1,3-4H3.
What are the key properties of 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate?
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate has a molecular weight of 316.35 g/mol, XLogP of 0.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 59302077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).