tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole

C16H29ClN2O3 — CID 143070610

IUPACtert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
SMILESCC(=O)OC(C)(C)C.CCCC(CCC)c1nnc(CCl)o1
InChIInChI=1S/C10H17ClN2O.C6H12O2/c1-3-5-8(6-4-2)10-13-12-9(7-11)14-10;1-5(7)8-6(2,3)4/h8H,3-7H2,1-2H3;1-4H3
InChIKeyVERFBICDUDIMST-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole

tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole (PubChem CID 143070610) has the molecular formula C16H29ClN2O3 and a molecular weight of 332.87 g/mol. Its IUPAC name is tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Nametert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
PubChem CID143070610
Molecular FormulaC16H29ClN2O3
Molecular Weight332.87 g/mol
Exact Mass332.19
IUPAC Nametert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
SMILESCC(=O)OC(C)(C)C.CCCC(CCC)c1nnc(CCl)o1
InChIInChI=1S/C10H17ClN2O.C6H12O2/c1-3-5-8(6-4-2)10-13-12-9(7-11)14-10;1-5(7)8-6(2,3)4/h8H,3-7H2,1-2H3;1-4H3
InChIKeyVERFBICDUDIMST-UHFFFAOYSA-N
XLogP4.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
CID 82984323
methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate
CID 112619012
3,3-dimethyl-4-(5-pentan-3-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62934285
tert-butyl acetate
CID 159704758
2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid
CID 61327906
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 82990594
tert-butyl acetate;iron
CID 174907269
sodium tert-butyl acetate
CID 22391906
2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole
CID 43513193
azane;tert-butyl acetate;guanidine
CID 174950483
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-butoxypropyl]carbamate
CID 142301301
3-(5-ethyl-1,3,4-oxadiazol-2-yl)pentanoic acid
CID 89112864

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
The IUPAC name of tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole (CID 143070610) is tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
The canonical SMILES for tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole is CC(=O)OC(C)(C)C.CCCC(CCC)c1nnc(CCl)o1.
What is the InChIKey of tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
The InChIKey is VERFBICDUDIMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O.C6H12O2/c1-3-5-8(6-4-2)10-13-12-9(7-11)14-10;1-5(7)8-6(2,3)4/h8H,3-7H2,1-2H3;1-4H3.
What are the key properties of tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole has a molecular weight of 332.87 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 143070610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).