ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate

C14H20O6 — CID 135038845

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)CCC1(O)CC(=O)OCC
InChIInChI=1S/C14H20O6/c1-4-19-11(15)8-14(18)7-6-10(12(16)9(14)3)13(17)20-5-2/h16,18H,3-8H2,1-2H3
InChIKeyAFOHBQLKPPEBQC-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate (PubChem CID 135038845) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
PubChem CID135038845
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)CCC1(O)CC(=O)OCC
InChIInChI=1S/C14H20O6/c1-4-19-11(15)8-14(18)7-6-10(12(16)9(14)3)13(17)20-5-2/h16,18H,3-8H2,1-2H3
InChIKeyAFOHBQLKPPEBQC-UHFFFAOYSA-N
XLogP1.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate (CID 135038845) is ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate is C=C1C(O)=C(C(=O)OCC)CCC1(O)CC(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The InChIKey is AFOHBQLKPPEBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-19-11(15)8-14(18)7-6-10(12(16)9(14)3)13(17)20-5-2/h16,18H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate is sourced from PubChem (CID 135038845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).