1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate

C15H22O8 — CID 123616376

IUPAC1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
SMILESC=CC(=O)OCCCCOC(=O)C(=O)OCCCCOC(C)=O
InChIInChI=1S/C15H22O8/c1-3-13(17)21-9-5-7-11-23-15(19)14(18)22-10-6-4-8-20-12(2)16/h3H,1,4-11H2,2H3
InChIKeyWFGJLNLCMRNTQQ-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.93
Rot. Bonds11

About 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate

1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate (PubChem CID 123616376) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate.

Molecular Properties

Compound Name1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
PubChem CID123616376
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
SMILESC=CC(=O)OCCCCOC(=O)C(=O)OCCCCOC(C)=O
InChIInChI=1S/C15H22O8/c1-3-13(17)21-9-5-7-11-23-15(19)14(18)22-10-6-4-8-20-12(2)16/h3H,1,4-11H2,2H3
InChIKeyWFGJLNLCMRNTQQ-UHFFFAOYSA-N
XLogP0.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
4-methoxybutyl prop-2-enoate
CID 22321356
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate?
The IUPAC name of 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate (CID 123616376) is 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate.
What is the SMILES notation for 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate?
The canonical SMILES for 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate is C=CC(=O)OCCCCOC(=O)C(=O)OCCCCOC(C)=O.
What is the InChIKey of 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate?
The InChIKey is WFGJLNLCMRNTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-3-13(17)21-9-5-7-11-23-15(19)14(18)22-10-6-4-8-20-12(2)16/h3H,1,4-11H2,2H3.
What are the key properties of 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate?
1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate has a molecular weight of 330.33 g/mol, XLogP of 0.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate is sourced from PubChem (CID 123616376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).