tert-butyl hepta-2,3-dienoate

C11H18O2 — CID 14974452

IUPACtert-butyl hepta-2,3-dienoate
SMILESCCCC=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyUTLDWSKYGCADIT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl hepta-2,3-dienoate

tert-butyl hepta-2,3-dienoate (PubChem CID 14974452) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl hepta-2,3-dienoate.

Molecular Properties

Compound Nametert-butyl hepta-2,3-dienoate
PubChem CID14974452
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl hepta-2,3-dienoate
SMILESCCCC=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyUTLDWSKYGCADIT-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl hepta-2,3-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl hepta-2,3-dienoate?
The IUPAC name of tert-butyl hepta-2,3-dienoate (CID 14974452) is tert-butyl hepta-2,3-dienoate.
What is the SMILES notation for tert-butyl hepta-2,3-dienoate?
The canonical SMILES for tert-butyl hepta-2,3-dienoate is CCCC=C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl hepta-2,3-dienoate?
The InChIKey is UTLDWSKYGCADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of tert-butyl hepta-2,3-dienoate?
tert-butyl hepta-2,3-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hepta-2,3-dienoate is sourced from PubChem (CID 14974452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).