dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate

C14H24O4 — CID 90311153

IUPACdimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)10(14(4,5)6)9(11(15)17-7)12(16)18-8/h1-8H3
InChIKeyMDOZHZKJDUGBTP-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds2

About dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate

dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate (PubChem CID 90311153) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate
PubChem CID90311153
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)10(14(4,5)6)9(11(15)17-7)12(16)18-8/h1-8H3
InChIKeyMDOZHZKJDUGBTP-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate (CID 90311153) is dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
The InChIKey is MDOZHZKJDUGBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)10(14(4,5)6)9(11(15)17-7)12(16)18-8/h1-8H3.
What are the key properties of dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate is sourced from PubChem (CID 90311153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).