1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate

C15H22O7 — CID 100934320

IUPAC1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OCC(O)COC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C15H22O7/c1-4-5-8-20-13(17)6-7-14(18)21-9-12(16)10-22-15(19)11(2)3/h6-7,12,16H,2,4-5,8-10H2,1,3H3/b7-6-
InChIKeyRHKAKDDGVZNRCP-SREVYHEPSA-N
MW314.33 g/mol
LogP0.91
Rot. Bonds10

About 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate

1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate (PubChem CID 100934320) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate
PubChem CID100934320
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OCC(O)COC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C15H22O7/c1-4-5-8-20-13(17)6-7-14(18)21-9-12(16)10-22-15(19)11(2)3/h6-7,12,16H,2,4-5,8-10H2,1,3H3/b7-6-
InChIKeyRHKAKDDGVZNRCP-SREVYHEPSA-N
XLogP0.91
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate (CID 100934320) is 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate is C=C(C)C(=O)OCC(O)COC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate?
The InChIKey is RHKAKDDGVZNRCP-SREVYHEPSA-N. The full InChI is InChI=1S/C15H22O7/c1-4-5-8-20-13(17)6-7-14(18)21-9-12(16)10-22-15(19)11(2)3/h6-7,12,16H,2,4-5,8-10H2,1,3H3/b7-6-.
What are the key properties of 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate?
1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate has a molecular weight of 314.33 g/mol, XLogP of 0.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 100934320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).