ditert-butyl 2-methylidenehexanedioate

C15H26O4 — CID 19879341

IUPACditert-butyl 2-methylidenehexanedioate
SMILESC=C(CCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-11(13(17)19-15(5,6)7)9-8-10-12(16)18-14(2,3)4/h1,8-10H2,2-7H3
InChIKeyGTSOXTFEZJAODX-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds5

About ditert-butyl 2-methylidenehexanedioate

ditert-butyl 2-methylidenehexanedioate (PubChem CID 19879341) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ditert-butyl 2-methylidenehexanedioate.

Molecular Properties

Compound Nameditert-butyl 2-methylidenehexanedioate
PubChem CID19879341
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameditert-butyl 2-methylidenehexanedioate
SMILESC=C(CCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-11(13(17)19-15(5,6)7)9-8-10-12(16)18-14(2,3)4/h1,8-10H2,2-7H3
InChIKeyGTSOXTFEZJAODX-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylidenehexanedioate?
The IUPAC name of ditert-butyl 2-methylidenehexanedioate (CID 19879341) is ditert-butyl 2-methylidenehexanedioate.
What is the SMILES notation for ditert-butyl 2-methylidenehexanedioate?
The canonical SMILES for ditert-butyl 2-methylidenehexanedioate is C=C(CCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methylidenehexanedioate?
The InChIKey is GTSOXTFEZJAODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(13(17)19-15(5,6)7)9-8-10-12(16)18-14(2,3)4/h1,8-10H2,2-7H3.
What are the key properties of ditert-butyl 2-methylidenehexanedioate?
ditert-butyl 2-methylidenehexanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylidenehexanedioate is sourced from PubChem (CID 19879341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).