tert-butyl (3S)-3-methyl-4-oxonon-8-enoate

C14H24O3 — CID 158649335

IUPACtert-butyl (3S)-3-methyl-4-oxonon-8-enoate
SMILESC=CCCCC(=O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-12(15)11(2)10-13(16)17-14(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1
InChIKeyIBIWRJLZWJNZDZ-NSHDSACASA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl (3S)-3-methyl-4-oxonon-8-enoate

tert-butyl (3S)-3-methyl-4-oxonon-8-enoate (PubChem CID 158649335) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-oxonon-8-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-oxonon-8-enoate
PubChem CID158649335
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl (3S)-3-methyl-4-oxonon-8-enoate
SMILESC=CCCCC(=O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-12(15)11(2)10-13(16)17-14(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1
InChIKeyIBIWRJLZWJNZDZ-NSHDSACASA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-oxonon-8-enoate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-oxonon-8-enoate (CID 158649335) is tert-butyl (3S)-3-methyl-4-oxonon-8-enoate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-oxonon-8-enoate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-oxonon-8-enoate is C=CCCCC(=O)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-oxonon-8-enoate?
The InChIKey is IBIWRJLZWJNZDZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-8-9-12(15)11(2)10-13(16)17-14(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-oxonon-8-enoate?
tert-butyl (3S)-3-methyl-4-oxonon-8-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 (3S)-3-methyl-4-oxonon-8-enoate is sourced from PubChem (CID 158649335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).