(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate

C16H24O6 — CID 174885939

IUPAC(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC)C1CCCCC1.CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H16O2.C6H8O4/c1-8(10(11)12-2)9-6-4-3-5-7-9;1-2-10-6(9)4-3-5(7)8/h9H,1,3-7H2,2H3;3-4H,2H2,1H3,(H,7,8)/b;4-3-
InChIKeyXDUVVXNRFHSDBC-QGAMPUOQSA-N
MW312.36 g/mol
LogP2.49
Rot. Bonds5

About (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate

(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate (PubChem CID 174885939) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate
PubChem CID174885939
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC)C1CCCCC1.CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H16O2.C6H8O4/c1-8(10(11)12-2)9-6-4-3-5-7-9;1-2-10-6(9)4-3-5(7)8/h9H,1,3-7H2,2H3;3-4H,2H2,1H3,(H,7,8)/b;4-3-
InChIKeyXDUVVXNRFHSDBC-QGAMPUOQSA-N
XLogP2.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate?
The IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate (CID 174885939) is (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate.
What is the SMILES notation for (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate?
The canonical SMILES for (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate is C=C(C(=O)OC)C1CCCCC1.CCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate?
The InChIKey is XDUVVXNRFHSDBC-QGAMPUOQSA-N. The full InChI is InChI=1S/C10H16O2.C6H8O4/c1-8(10(11)12-2)9-6-4-3-5-7-9;1-2-10-6(9)4-3-5(7)8/h9H,1,3-7H2,2H3;3-4H,2H2,1H3,(H,7,8)/b;4-3-.
What are the key properties of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate?
(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate has a molecular weight of 312.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate is sourced from PubChem (CID 174885939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).