diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate

C16H26O4 — CID 134872686

IUPACdiethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C(C)CCCC1(C)C
InChIInChI=1S/C16H26O4/c1-6-19-14(17)12(15(18)20-7-2)13-11(3)9-8-10-16(13,4)5/h11H,6-10H2,1-5H3
InChIKeyONWJTUJZYDZMNR-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds4

About diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate

diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate (PubChem CID 134872686) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate
PubChem CID134872686
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C(C)CCCC1(C)C
InChIInChI=1S/C16H26O4/c1-6-19-14(17)12(15(18)20-7-2)13-11(3)9-8-10-16(13,4)5/h11H,6-10H2,1-5H3
InChIKeyONWJTUJZYDZMNR-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.26
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'}

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Related Compounds

Propanedioic acid, 2-[2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butylidene]-, 1,3-dimethyl ester
CID 24938928
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
CID 162850914
ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
CID 68576019
Dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate
CID 11208322
Diethyl 2-(2-methyl-4-(2,6,6-trimethylcyclohex-1-enyl)butylidene)malonate
CID 54579175
ethyl (2Z)-2-(2,2,6-trimethylcyclohexylidene)propanoate
CID 134872474
Diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate
CID 134872543
Diethyl 2-(2,2,5-trimethylcyclopentylidene)propanedioate
CID 134893590
Dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate
CID 134901355
(r)-Diethyl 2-(2-cyclohexylbutylidene)malonate
CID 137797253
Ethyl 2-(4,4-dimethylcyclohexylidene)propanoate
CID 104503489
Propanedioic acid, (cyclohexylmethylene)-, diethyl ester
CID 11821140

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate?
The IUPAC name of diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate (CID 134872686) is diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate.
What is the SMILES notation for diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate?
The canonical SMILES for diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1C(C)CCCC1(C)C.
What is the InChIKey of diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate?
The InChIKey is ONWJTUJZYDZMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-19-14(17)12(15(18)20-7-2)13-11(3)9-8-10-16(13,4)5/h11H,6-10H2,1-5H3.
What are the key properties of diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate?
diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate is sourced from PubChem (CID 134872686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).