diethyl 2-(cyclohexylmethylidene)propanedioate

C14H22O4 — CID 11821140

IUPACdiethyl 2-(cyclohexylmethylidene)propanedioate
SMILESCCOC(=O)C(=CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3
InChIKeyOHKVDTBSKOGHMM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds5

About diethyl 2-(cyclohexylmethylidene)propanedioate

diethyl 2-(cyclohexylmethylidene)propanedioate (PubChem CID 11821140) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-(cyclohexylmethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclohexylmethylidene)propanedioate
PubChem CID11821140
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-(cyclohexylmethylidene)propanedioate
SMILESCCOC(=O)C(=CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3
InChIKeyOHKVDTBSKOGHMM-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-(cyclohexylmethylidene)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Diethyl 2-pentadecylidenepropanedioate
CID 25066642
Propanedioic acid, 2-[2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butylidene]-, 1,3-dimethyl ester
CID 24938928
1,3-Diethyl 2-undecylidenepropanedioate
CID 53258425
Diethyl 2-(3-methylbutylidene)propanedioate
CID 232492
Diethyl 2-tetradecylidenepropanedioate
CID 44448303
Diethyl 2-dodecylidenepropanedioate
CID 53258426
Diethyl 2-tridecylidenepropanedioate
CID 56663053
Dimethyl 2-(cyclohexylmethylidene)propanedioate
CID 10857144
Diethyl 2-heptylidenepropanedioate
CID 348771
(E)-Ethyl 3-cyclohexylacrylate
CID 5358357
Ethyl (Z)-3-cyclohexylacrylate
CID 5358359
Ethyl 3-cyclohexyl-2-fluoroprop-2-enoate
CID 11310164

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclohexylmethylidene)propanedioate?
The IUPAC name of diethyl 2-(cyclohexylmethylidene)propanedioate (CID 11821140) is diethyl 2-(cyclohexylmethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(cyclohexylmethylidene)propanedioate?
The canonical SMILES for diethyl 2-(cyclohexylmethylidene)propanedioate is CCOC(=O)C(=CC1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclohexylmethylidene)propanedioate?
The InChIKey is OHKVDTBSKOGHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(cyclohexylmethylidene)propanedioate?
diethyl 2-(cyclohexylmethylidene)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclohexylmethylidene)propanedioate is sourced from PubChem (CID 11821140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).