4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate

C15H24O6 — CID 121288895

IUPAC4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
SMILESC=CC(=O)OCCCCOC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O6/c1-5-12(16)19-10-6-7-11-20-13(17)8-9-14(18)21-15(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyQIAPSLGVFFEKTL-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.16
Rot. Bonds9

About 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate

4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate (PubChem CID 121288895) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
PubChem CID121288895
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
SMILESC=CC(=O)OCCCCOC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O6/c1-5-12(16)19-10-6-7-11-20-13(17)8-9-14(18)21-15(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyQIAPSLGVFFEKTL-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate
CID 59730700
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
CID 59532918

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate (CID 121288895) is 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate is C=CC(=O)OCCCCOC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate?
The InChIKey is QIAPSLGVFFEKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-5-12(16)19-10-6-7-11-20-13(17)8-9-14(18)21-15(2,3)4/h5H,1,6-11H2,2-4H3.
What are the key properties of 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate?
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate has a molecular weight of 300.35 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate is sourced from PubChem (CID 121288895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).