bis(1-ethenoxyethyl) butanedioate

C12H18O6 — CID 87645266

IUPACbis(1-ethenoxyethyl) butanedioate
SMILESC=COC(C)OC(=O)CCC(=O)OC(C)OC=C
InChIInChI=1S/C12H18O6/c1-5-15-9(3)17-11(13)7-8-12(14)18-10(4)16-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyNNYVAQVNUFUTIJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.87
Rot. Bonds9

About bis(1-ethenoxyethyl) butanedioate

bis(1-ethenoxyethyl) butanedioate (PubChem CID 87645266) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is bis(1-ethenoxyethyl) butanedioate.

Molecular Properties

Compound Namebis(1-ethenoxyethyl) butanedioate
PubChem CID87645266
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namebis(1-ethenoxyethyl) butanedioate
SMILESC=COC(C)OC(=O)CCC(=O)OC(C)OC=C
InChIInChI=1S/C12H18O6/c1-5-15-9(3)17-11(13)7-8-12(14)18-10(4)16-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyNNYVAQVNUFUTIJ-UHFFFAOYSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-formyloxyethyl butanoate
CID 54235883
propyl 2-(1-ethenoxyethoxy)prop-2-enoate
CID 174644413
1-formyloxyethyl octanoate
CID 174953888
pent-4-en-2-yl 4-chloro-4-oxobutanoate
CID 91710630
1-(1-ethenoxyethoxy)propan-2-ol
CID 140604283
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
(4-ethenoxy-2-methylpentan-2-yl)urea
CID 154135773
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
butan-2-yl pent-4-enoate
CID 58193499
ethyl 3-(1-ethenoxyethoxy)-2-methylprop-2-enoate
CID 175374157
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466

Frequently Asked Questions

What is the IUPAC name of bis(1-ethenoxyethyl) butanedioate?
The IUPAC name of bis(1-ethenoxyethyl) butanedioate (CID 87645266) is bis(1-ethenoxyethyl) butanedioate.
What is the SMILES notation for bis(1-ethenoxyethyl) butanedioate?
The canonical SMILES for bis(1-ethenoxyethyl) butanedioate is C=COC(C)OC(=O)CCC(=O)OC(C)OC=C.
What is the InChIKey of bis(1-ethenoxyethyl) butanedioate?
The InChIKey is NNYVAQVNUFUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-15-9(3)17-11(13)7-8-12(14)18-10(4)16-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of bis(1-ethenoxyethyl) butanedioate?
bis(1-ethenoxyethyl) butanedioate has a molecular weight of 258.27 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethenoxyethyl) butanedioate is sourced from PubChem (CID 87645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).