butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate

C16H28O6 — CID 122641854

IUPACbutane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)C(=C)C.OCCCCO
InChIInChI=1S/C12H18O4.C4H10O2/c1-6-10(16-12(14)9(4)5)7-15-11(13)8(2)3;5-3-1-2-4-6/h10H,2,4,6-7H2,1,3,5H3;5-6H,1-4H2
InChIKeyKGCUZWPEJIWRSI-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.75
Rot. Bonds9

About butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate

butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate (PubChem CID 122641854) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
PubChem CID122641854
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namebutane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)C(=C)C.OCCCCO
InChIInChI=1S/C12H18O4.C4H10O2/c1-6-10(16-12(14)9(4)5)7-15-11(13)8(2)3;5-3-1-2-4-6/h10H,2,4,6-7H2,1,3,5H3;5-6H,1-4H2
InChIKeyKGCUZWPEJIWRSI-UHFFFAOYSA-N
XLogP1.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
2-dimethylsilyloxybutyl 2-methylprop-2-enoate
CID 123902003
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
2-ethenoxybutyl 2-methylprop-2-enoate
CID 87422864
2-(2-methylprop-2-enoxy)butyl 2-methylprop-2-enoate
CID 153321870
ethyl 2-methylidene-4,5-bis(2-methylprop-2-enoyloxy)pentanoate
CID 67882893
2-(2-fluoroprop-2-enoyloxy)butyl 2-fluoroprop-2-enoate
CID 89060077
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate?
The IUPAC name of butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate (CID 122641854) is butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate.
What is the SMILES notation for butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate?
The canonical SMILES for butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)OC(=O)C(=C)C.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate?
The InChIKey is KGCUZWPEJIWRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C4H10O2/c1-6-10(16-12(14)9(4)5)7-15-11(13)8(2)3;5-3-1-2-4-6/h10H,2,4,6-7H2,1,3,5H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate?
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate has a molecular weight of 316.39 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 122641854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).