tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine

C15H31NO3 — CID 143593402

IUPACtert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
SMILESCC(C)C(=O)CCCC(=O)OC(C)(C)C.CC(C)N
InChIInChI=1S/C12H22O3.C3H9N/c1-9(2)10(13)7-6-8-11(14)15-12(3,4)5;1-3(2)4/h9H,6-8H2,1-5H3;3H,4H2,1-2H3
InChIKeyMHMPZYFYOWOCDT-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine

tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine (PubChem CID 143593402) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
PubChem CID143593402
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nametert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
SMILESCC(C)C(=O)CCCC(=O)OC(C)(C)C.CC(C)N
InChIInChI=1S/C12H22O3.C3H9N/c1-9(2)10(13)7-6-8-11(14)15-12(3,4)5;1-3(2)4/h9H,6-8H2,1-5H3;3H,4H2,1-2H3
InChIKeyMHMPZYFYOWOCDT-UHFFFAOYSA-N
XLogP3.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 5-amino-5-bromo-4-oxopentanoate
CID 57006821
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
CID 89305747
CID 89305747
tert-butyl 4-methylpentanoate
CID 14724205
20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
CID 177224881
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine?
The IUPAC name of tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine (CID 143593402) is tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine.
What is the SMILES notation for tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine?
The canonical SMILES for tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine is CC(C)C(=O)CCCC(=O)OC(C)(C)C.CC(C)N.
What is the InChIKey of tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine?
The InChIKey is MHMPZYFYOWOCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C3H9N/c1-9(2)10(13)7-6-8-11(14)15-12(3,4)5;1-3(2)4/h9H,6-8H2,1-5H3;3H,4H2,1-2H3.
What are the key properties of tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine?
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine has a molecular weight of 273.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine is sourced from PubChem (CID 143593402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).