tert-butyl hept-6-enoate

C11H20O2 — CID 14468079

IUPACtert-butyl hept-6-enoate
SMILESC=CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5H,1,6-9H2,2-4H3
InChIKeyHEUMNGLHCKZZJI-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl hept-6-enoate

tert-butyl hept-6-enoate (PubChem CID 14468079) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is tert-butyl hept-6-enoate.

Molecular Properties

Compound Nametert-butyl hept-6-enoate
PubChem CID14468079
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametert-butyl hept-6-enoate
SMILESC=CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5H,1,6-9H2,2-4H3
InChIKeyHEUMNGLHCKZZJI-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl hept-6-enoate 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 hept-6-enoate?
The IUPAC name of tert-butyl hept-6-enoate (CID 14468079) is tert-butyl hept-6-enoate.
What is the SMILES notation for tert-butyl hept-6-enoate?
The canonical SMILES for tert-butyl hept-6-enoate is C=CCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl hept-6-enoate?
The InChIKey is HEUMNGLHCKZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl hept-6-enoate?
tert-butyl hept-6-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hept-6-enoate is sourced from PubChem (CID 14468079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).