tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate

C14H22O4 — CID 122227368

IUPACtert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate
SMILESCCCC=C=C(COC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-6-7-8-9-12(10-17-11(2)15)13(16)18-14(3,4)5/h8H,6-7,10H2,1-5H3
InChIKeyXBAHRIOBDZEDPY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate

tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate (PubChem CID 122227368) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate.

Molecular Properties

Compound Nametert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate
PubChem CID122227368
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate
SMILESCCCC=C=C(COC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-6-7-8-9-12(10-17-11(2)15)13(16)18-14(3,4)5/h8H,6-7,10H2,1-5H3
InChIKeyXBAHRIOBDZEDPY-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.77
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 tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate?
The IUPAC name of tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate (CID 122227368) is tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate.
What is the SMILES notation for tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate?
The canonical SMILES for tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate is CCCC=C=C(COC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate?
The InChIKey is XBAHRIOBDZEDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-7-8-9-12(10-17-11(2)15)13(16)18-14(3,4)5/h8H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate?
tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate has a molecular weight of 254.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate is sourced from PubChem (CID 122227368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).