diethyl 2-cyclohexylidenebutanedioate

C14H22O4 — CID 14250163

IUPACdiethyl 2-cyclohexylidenebutanedioate
SMILESCCOC(=O)CC(C(=O)OCC)=C1CCCCC1
InChIInChI=1S/C14H22O4/c1-3-17-13(15)10-12(14(16)18-4-2)11-8-6-5-7-9-11/h3-10H2,1-2H3
InChIKeyCYSMAVRJRRNNFZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.76
Rot. Bonds5

About diethyl 2-cyclohexylidenebutanedioate

diethyl 2-cyclohexylidenebutanedioate (PubChem CID 14250163) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-cyclohexylidenebutanedioate.

Molecular Properties

Compound Namediethyl 2-cyclohexylidenebutanedioate
PubChem CID14250163
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-cyclohexylidenebutanedioate
SMILESCCOC(=O)CC(C(=O)OCC)=C1CCCCC1
InChIInChI=1S/C14H22O4/c1-3-17-13(15)10-12(14(16)18-4-2)11-8-6-5-7-9-11/h3-10H2,1-2H3
InChIKeyCYSMAVRJRRNNFZ-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl 2-cyclohexylidenebutanedioate?
The IUPAC name of diethyl 2-cyclohexylidenebutanedioate (CID 14250163) is diethyl 2-cyclohexylidenebutanedioate.
What is the SMILES notation for diethyl 2-cyclohexylidenebutanedioate?
The canonical SMILES for diethyl 2-cyclohexylidenebutanedioate is CCOC(=O)CC(C(=O)OCC)=C1CCCCC1.
What is the InChIKey of diethyl 2-cyclohexylidenebutanedioate?
The InChIKey is CYSMAVRJRRNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-17-13(15)10-12(14(16)18-4-2)11-8-6-5-7-9-11/h3-10H2,1-2H3.
What are the key properties of diethyl 2-cyclohexylidenebutanedioate?
diethyl 2-cyclohexylidenebutanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohexylidenebutanedioate is sourced from PubChem (CID 14250163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).