7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate

C16H26O4 — CID 102565669

IUPAC7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
SMILESCCOC(=O)/C(C)=C/C(C)=C/C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O4/c1-8-19-14(17)12(3)9-11(2)10-13(4)15(18)20-16(5,6)7/h9-10,13H,8H2,1-7H3/b11-10+,12-9+
InChIKeyATKRUJZLGGEWGF-BFWCKKHCSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds5

About 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate

7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate (PubChem CID 102565669) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
PubChem CID102565669
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
SMILESCCOC(=O)/C(C)=C/C(C)=C/C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O4/c1-8-19-14(17)12(3)9-11(2)10-13(4)15(18)20-16(5,6)7/h9-10,13H,8H2,1-7H3/b11-10+,12-9+
InChIKeyATKRUJZLGGEWGF-BFWCKKHCSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 73228770
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
CID 124705619
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
CID 10015373
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
azane;ethyl 4-amino-2-methylhex-2-enoate
CID 173072927
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate (CID 102565669) is 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate is CCOC(=O)/C(C)=C/C(C)=C/C(C)C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate?
The InChIKey is ATKRUJZLGGEWGF-BFWCKKHCSA-N. The full InChI is InChI=1S/C16H26O4/c1-8-19-14(17)12(3)9-11(2)10-13(4)15(18)20-16(5,6)7/h9-10,13H,8H2,1-7H3/b11-10+,12-9+.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate?
7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate is sourced from PubChem (CID 102565669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).