methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate

C13H27NO2 — CID 116913631

IUPACmethyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCOC(=O)C(C(C)C)C(N(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-9(2)10(12(15)16-8)11(14(6)7)13(3,4)5/h9-11H,1-8H3
InChIKeyXJOMMULQEGWZQP-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate

methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 116913631) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID116913631
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCOC(=O)C(C(C)C)C(N(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-9(2)10(12(15)16-8)11(14(6)7)13(3,4)5/h9-11H,1-8H3
InChIKeyXJOMMULQEGWZQP-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate (CID 116913631) is methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate is COC(=O)C(C(C)C)C(N(C)C)C(C)(C)C.
What is the InChIKey of methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is XJOMMULQEGWZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-9(2)10(12(15)16-8)11(14(6)7)13(3,4)5/h9-11H,1-8H3.
What are the key properties of methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate?
methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 229.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 116913631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).