tert-butyl 2-propylpentanoate

C12H24O2 — CID 20506219

IUPACtert-butyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-10(9-7-2)11(13)14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyMHWOLTOIHGVIER-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 2-propylpentanoate

tert-butyl 2-propylpentanoate (PubChem CID 20506219) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is tert-butyl 2-propylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-propylpentanoate
PubChem CID20506219
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nametert-butyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-10(9-7-2)11(13)14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyMHWOLTOIHGVIER-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-propylpentanoate?
The IUPAC name of tert-butyl 2-propylpentanoate (CID 20506219) is tert-butyl 2-propylpentanoate.
What is the SMILES notation for tert-butyl 2-propylpentanoate?
The canonical SMILES for tert-butyl 2-propylpentanoate is CCCC(CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-propylpentanoate?
The InChIKey is MHWOLTOIHGVIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-8-10(9-7-2)11(13)14-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-propylpentanoate?
tert-butyl 2-propylpentanoate has a molecular weight of 200.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propylpentanoate is sourced from PubChem (CID 20506219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).