methyl (2S)-2-tert-butyl-4-oxodec-9-enoate

C15H26O3 — CID 58128109

IUPACmethyl (2S)-2-tert-butyl-4-oxodec-9-enoate
SMILESC=CCCCCC(=O)C[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-6-7-8-9-10-12(16)11-13(14(17)18-5)15(2,3)4/h6,13H,1,7-11H2,2-5H3/t13-/m1/s1
InChIKeyGJIXKMSFXPSBNJ-CYBMUJFWSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds8

About methyl (2S)-2-tert-butyl-4-oxodec-9-enoate

methyl (2S)-2-tert-butyl-4-oxodec-9-enoate (PubChem CID 58128109) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl (2S)-2-tert-butyl-4-oxodec-9-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-tert-butyl-4-oxodec-9-enoate
PubChem CID58128109
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namemethyl (2S)-2-tert-butyl-4-oxodec-9-enoate
SMILESC=CCCCCC(=O)C[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-6-7-8-9-10-12(16)11-13(14(17)18-5)15(2,3)4/h6,13H,1,7-11H2,2-5H3/t13-/m1/s1
InChIKeyGJIXKMSFXPSBNJ-CYBMUJFWSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
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 methyl (2S)-2-tert-butyl-4-oxodec-9-enoate?
The IUPAC name of methyl (2S)-2-tert-butyl-4-oxodec-9-enoate (CID 58128109) is methyl (2S)-2-tert-butyl-4-oxodec-9-enoate.
What is the SMILES notation for methyl (2S)-2-tert-butyl-4-oxodec-9-enoate?
The canonical SMILES for methyl (2S)-2-tert-butyl-4-oxodec-9-enoate is C=CCCCCC(=O)C[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-tert-butyl-4-oxodec-9-enoate?
The InChIKey is GJIXKMSFXPSBNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-7-8-9-10-12(16)11-13(14(17)18-5)15(2,3)4/h6,13H,1,7-11H2,2-5H3/t13-/m1/s1.
What are the key properties of methyl (2S)-2-tert-butyl-4-oxodec-9-enoate?
methyl (2S)-2-tert-butyl-4-oxodec-9-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-tert-butyl-4-oxodec-9-enoate is sourced from PubChem (CID 58128109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).