1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate

C12H20O4 — CID 87482208

IUPAC1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate
SMILESC=C(CCCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-9(7-6-8-10(13)15-5)11(14)16-12(2,3)4/h1,6-8H2,2-5H3
InChIKeyMJEJLALJUHZJNF-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds5

About 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate

1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate (PubChem CID 87482208) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate
PubChem CID87482208
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate
SMILESC=C(CCCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-9(7-6-8-10(13)15-5)11(14)16-12(2,3)4/h1,6-8H2,2-5H3
InChIKeyMJEJLALJUHZJNF-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate (CID 87482208) is 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate is C=C(CCCC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate?
The InChIKey is MJEJLALJUHZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(7-6-8-10(13)15-5)11(14)16-12(2,3)4/h1,6-8H2,2-5H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate?
1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate is sourced from PubChem (CID 87482208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).