4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate

C10H14O7 — CID 72529787

IUPAC4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
SMILESCCOC(=O)OC(C)OC(=O)C=CC(=O)OC
InChIInChI=1S/C10H14O7/c1-4-15-10(13)17-7(2)16-9(12)6-5-8(11)14-3/h5-7H,4H2,1-3H3
InChIKeyCSQRYYAMVSSRFV-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.78
Rot. Bonds5

About 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate

4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate (PubChem CID 72529787) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
PubChem CID72529787
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
SMILESCCOC(=O)OC(C)OC(=O)C=CC(=O)OC
InChIInChI=1S/C10H14O7/c1-4-15-10(13)17-7(2)16-9(12)6-5-8(11)14-3/h5-7H,4H2,1-3H3
InChIKeyCSQRYYAMVSSRFV-UHFFFAOYSA-N
XLogP0.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate
CID 54282781
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
methyl 2-amino-2-ethoxycarbonyloxyacetate
CID 134425335
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate (CID 72529787) is 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate is CCOC(=O)OC(C)OC(=O)C=CC(=O)OC.
What is the InChIKey of 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate?
The InChIKey is CSQRYYAMVSSRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-4-15-10(13)17-7(2)16-9(12)6-5-8(11)14-3/h5-7H,4H2,1-3H3.
What are the key properties of 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate?
4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate has a molecular weight of 246.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate is sourced from PubChem (CID 72529787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).