dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate

C15H24O4 — CID 134901355

IUPACdimethyl 2-(4-tert-butylcyclohexylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H24O4/c1-15(2,3)11-8-6-10(7-9-11)12(13(16)18-4)14(17)19-5/h11H,6-9H2,1-5H3
InChIKeyRMINWALDFIRAJJ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds2

About dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate

dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate (PubChem CID 134901355) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-tert-butylcyclohexylidene)propanedioate
PubChem CID134901355
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namedimethyl 2-(4-tert-butylcyclohexylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H24O4/c1-15(2,3)11-8-6-10(7-9-11)12(13(16)18-4)14(17)19-5/h11H,6-9H2,1-5H3
InChIKeyRMINWALDFIRAJJ-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
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
Dimethyl 2-(cyclohexylmethylidene)propanedioate
CID 10857144
(4-tert-Butylcyclohexylidene)acetic acid methyl ester
CID 10750958
2-(4,4,7-Trimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)-malonic acid dimethyl ester
CID 70365939
Diethyl 2-(2-methyl-4-(2,6,6-trimethylcyclohex-1-enyl)butylidene)malonate
CID 54579175
2-(4-Tert-butylcyclohexylidene)propanedioic acid
CID 13115252
Diethyl 2-(2,2,7-trimethylcycloheptylidene)propanedioate
CID 134872543
Diethyl 2-(2,2,6-trimethylcyclohexylidene)propanedioate
CID 134872686
(r)-Diethyl 2-(2-cyclohexylbutylidene)malonate
CID 137797253
Methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
CID 102372376
dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate
CID 59761100
Dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
CID 90311005

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate?
The IUPAC name of dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate (CID 134901355) is dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate?
The canonical SMILES for dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate is COC(=O)C(C(=O)OC)=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate?
The InChIKey is RMINWALDFIRAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-15(2,3)11-8-6-10(7-9-11)12(13(16)18-4)14(17)19-5/h11H,6-9H2,1-5H3.
What are the key properties of dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate?
dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate is sourced from PubChem (CID 134901355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).