tert-butyl (2S)-2-formylnon-8-enoate

C14H24O3 — CID 87270865

IUPACtert-butyl (2S)-2-formylnon-8-enoate
SMILESC=CCCCCC[C@@H](C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-5-6-7-8-9-10-12(11-15)13(16)17-14(2,3)4/h5,11-12H,1,6-10H2,2-4H3/t12-/m0/s1
InChIKeyMJQBCUDZEKVIIA-LBPRGKRZSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl (2S)-2-formylnon-8-enoate

tert-butyl (2S)-2-formylnon-8-enoate (PubChem CID 87270865) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-formylnon-8-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-formylnon-8-enoate
PubChem CID87270865
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl (2S)-2-formylnon-8-enoate
SMILESC=CCCCCC[C@@H](C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-5-6-7-8-9-10-12(11-15)13(16)17-14(2,3)4/h5,11-12H,1,6-10H2,2-4H3/t12-/m0/s1
InChIKeyMJQBCUDZEKVIIA-LBPRGKRZSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formylnon-8-enoate?
The IUPAC name of tert-butyl (2S)-2-formylnon-8-enoate (CID 87270865) is tert-butyl (2S)-2-formylnon-8-enoate.
What is the SMILES notation for tert-butyl (2S)-2-formylnon-8-enoate?
The canonical SMILES for tert-butyl (2S)-2-formylnon-8-enoate is C=CCCCCC[C@@H](C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-formylnon-8-enoate?
The InChIKey is MJQBCUDZEKVIIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-6-7-8-9-10-12(11-15)13(16)17-14(2,3)4/h5,11-12H,1,6-10H2,2-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-formylnon-8-enoate?
tert-butyl (2S)-2-formylnon-8-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formylnon-8-enoate is sourced from PubChem (CID 87270865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).