methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate

C14H15NO6 — CID 135002798

IUPACmethyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate
SMILESC=C(CC(C#N)(OC(=O)OCC)c1ccco1)C(=O)OC
InChIInChI=1S/C14H15NO6/c1-4-19-13(17)21-14(9-15,11-6-5-7-20-11)8-10(2)12(16)18-3/h5-7H,2,4,8H2,1,3H3
InChIKeySEMZNXFAVOKARI-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.29
Rot. Bonds6

About methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate

methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate (PubChem CID 135002798) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate
PubChem CID135002798
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namemethyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate
SMILESC=C(CC(C#N)(OC(=O)OCC)c1ccco1)C(=O)OC
InChIInChI=1S/C14H15NO6/c1-4-19-13(17)21-14(9-15,11-6-5-7-20-11)8-10(2)12(16)18-3/h5-7H,2,4,8H2,1,3H3
InChIKeySEMZNXFAVOKARI-UHFFFAOYSA-N
XLogP2.29
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate?
The IUPAC name of methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate (CID 135002798) is methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate?
The canonical SMILES for methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate is C=C(CC(C#N)(OC(=O)OCC)c1ccco1)C(=O)OC.
What is the InChIKey of methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate?
The InChIKey is SEMZNXFAVOKARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-4-19-13(17)21-14(9-15,11-6-5-7-20-11)8-10(2)12(16)18-3/h5-7H,2,4,8H2,1,3H3.
What are the key properties of methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate?
methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate has a molecular weight of 293.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-4-ethoxycarbonyloxy-4-(furan-2-yl)-2-methylidenebutanoate is sourced from PubChem (CID 135002798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).