tert-butyl 2-acetyloct-7-enoate

C14H24O3 — CID 14641471

IUPACtert-butyl 2-acetyloct-7-enoate
SMILESC=CCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-10-12(11(2)15)13(16)17-14(3,4)5/h6,12H,1,7-10H2,2-5H3
InChIKeyAMRLSMHAGLVBFD-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl 2-acetyloct-7-enoate

tert-butyl 2-acetyloct-7-enoate (PubChem CID 14641471) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl 2-acetyloct-7-enoate.

Molecular Properties

Compound Nametert-butyl 2-acetyloct-7-enoate
PubChem CID14641471
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl 2-acetyloct-7-enoate
SMILESC=CCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-10-12(11(2)15)13(16)17-14(3,4)5/h6,12H,1,7-10H2,2-5H3
InChIKeyAMRLSMHAGLVBFD-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-acetyloct-7-enoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-acetyl-6-acetylperoxyhexanoate
CID 88808832
2-acetylhept-6-enoic acid
CID 14867645
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
dibutyl 2-hex-5-enylpropanedioate
CID 141391889
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
CID 174607733
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
ethyl 2-ethyloct-7-enoate
CID 175101308
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloct-7-enoate?
The IUPAC name of tert-butyl 2-acetyloct-7-enoate (CID 14641471) is tert-butyl 2-acetyloct-7-enoate.
What is the SMILES notation for tert-butyl 2-acetyloct-7-enoate?
The canonical SMILES for tert-butyl 2-acetyloct-7-enoate is C=CCCCCC(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyloct-7-enoate?
The InChIKey is AMRLSMHAGLVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-8-9-10-12(11(2)15)13(16)17-14(3,4)5/h6,12H,1,7-10H2,2-5H3.
What are the key properties of tert-butyl 2-acetyloct-7-enoate?
tert-butyl 2-acetyloct-7-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloct-7-enoate is sourced from PubChem (CID 14641471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).