6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate

C16H24O6 — CID 86591833

IUPAC6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate
SMILESCOC(=O)C(C)=C(CC=CCC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H24O6/c1-11(14(18)20-5)12(15(19)21-6)9-7-8-10-13(17)22-16(2,3)4/h7-8H,9-10H2,1-6H3
InChIKeyRBVPRBYHEDCYFD-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.33
Rot. Bonds6

About 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate

6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate (PubChem CID 86591833) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate
PubChem CID86591833
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate
SMILESCOC(=O)C(C)=C(CC=CCC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H24O6/c1-11(14(18)20-5)12(15(19)21-6)9-7-8-10-13(17)22-16(2,3)4/h7-8H,9-10H2,1-6H3
InChIKeyRBVPRBYHEDCYFD-UHFFFAOYSA-N
XLogP2.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate?
The IUPAC name of 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate (CID 86591833) is 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate.
What is the SMILES notation for 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate?
The canonical SMILES for 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate is COC(=O)C(C)=C(CC=CCC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate?
The InChIKey is RBVPRBYHEDCYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-11(14(18)20-5)12(15(19)21-6)9-7-8-10-13(17)22-16(2,3)4/h7-8H,9-10H2,1-6H3.
What are the key properties of 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate?
6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O,2-O-dimethyl 1-methylhexa-1,4-diene-1,2,6-tricarboxylate is sourced from PubChem (CID 86591833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).