tert-butyl 9-(oxiran-2-yl)nonanoate

C15H28O3 — CID 121288864

IUPACtert-butyl 9-(oxiran-2-yl)nonanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCC1CO1
InChIInChI=1S/C15H28O3/c1-15(2,3)18-14(16)11-9-7-5-4-6-8-10-13-12-17-13/h13H,4-12H2,1-3H3
InChIKeyKQBXAKTYQNZZIX-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.85
Rot. Bonds9

About tert-butyl 9-(oxiran-2-yl)nonanoate

tert-butyl 9-(oxiran-2-yl)nonanoate (PubChem CID 121288864) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 9-(oxiran-2-yl)nonanoate.

Molecular Properties

Compound Nametert-butyl 9-(oxiran-2-yl)nonanoate
PubChem CID121288864
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nametert-butyl 9-(oxiran-2-yl)nonanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCC1CO1
InChIInChI=1S/C15H28O3/c1-15(2,3)18-14(16)11-9-7-5-4-6-8-10-13-12-17-13/h13H,4-12H2,1-3H3
InChIKeyKQBXAKTYQNZZIX-UHFFFAOYSA-N
XLogP3.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate
CID 166815110
tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
CID 157120920
tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
ditert-butyl pentanedioate
CID 3016405
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(oxiran-2-yl)nonanoate?
The IUPAC name of tert-butyl 9-(oxiran-2-yl)nonanoate (CID 121288864) is tert-butyl 9-(oxiran-2-yl)nonanoate.
What is the SMILES notation for tert-butyl 9-(oxiran-2-yl)nonanoate?
The canonical SMILES for tert-butyl 9-(oxiran-2-yl)nonanoate is CC(C)(C)OC(=O)CCCCCCCCC1CO1.
What is the InChIKey of tert-butyl 9-(oxiran-2-yl)nonanoate?
The InChIKey is KQBXAKTYQNZZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-15(2,3)18-14(16)11-9-7-5-4-6-8-10-13-12-17-13/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 9-(oxiran-2-yl)nonanoate?
tert-butyl 9-(oxiran-2-yl)nonanoate has a molecular weight of 256.39 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(oxiran-2-yl)nonanoate is sourced from PubChem (CID 121288864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).