diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate

C17H28O4 — CID 134872543

IUPACdiethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C(C)CCCCC1(C)C
InChIInChI=1S/C17H28O4/c1-6-20-15(18)13(16(19)21-7-2)14-12(3)10-8-9-11-17(14,4)5/h12H,6-11H2,1-5H3
InChIKeyREENDAPPTZDLSN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.65
Rot. Bonds4

About diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate

diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate (PubChem CID 134872543) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate
PubChem CID134872543
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C(C)CCCCC1(C)C
InChIInChI=1S/C17H28O4/c1-6-20-15(18)13(16(19)21-7-2)14-12(3)10-8-9-11-17(14,4)5/h12H,6-11H2,1-5H3
InChIKeyREENDAPPTZDLSN-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.65
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
1,3-diethyl 2-[(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-ylidene]propanedioate
CID 118283370
Diethyl 2-(2-methyl-4-(2,6,6-trimethylcyclohex-1-enyl)butylidene)malonate
CID 54579175
Diethyl 2-cycloheptylidenepropanedioate
CID 85747821
Diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate
CID 134872686
Diethyl 2-(2,2,5-trimethylcyclopentylidene)propanedioate
CID 134893590
ethyl (2Z)-2-(2,2,7-trimethylcycloheptylidene)propanoate
CID 134893600
Dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate
CID 134901355
Diethyl 2-(2-methylundecylidene)propanedioate
CID 57816388
Diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate
CID 59254025
Dipropyl 2-(2,6-dimethylheptan-4-ylidene)propanedioate
CID 90310945
Dipropyl 2-(2-butylheptylidene)propanedioate
CID 90311081

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate?
The IUPAC name of diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate (CID 134872543) is diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate.
What is the SMILES notation for diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate?
The canonical SMILES for diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1C(C)CCCCC1(C)C.
What is the InChIKey of diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate?
The InChIKey is REENDAPPTZDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-20-15(18)13(16(19)21-7-2)14-12(3)10-8-9-11-17(14,4)5/h12H,6-11H2,1-5H3.
What are the key properties of diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate?
diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate is sourced from PubChem (CID 134872543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).