3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate

C13H25NO3 — CID 58332852

IUPAC3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate
SMILESCC(C)CCOC(=O)CCC(C)C(=O)N(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)8-9-17-12(15)7-6-11(3)13(16)14(4)5/h10-11H,6-9H2,1-5H3
InChIKeyNHXLCTFOMTVXIM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.08
Rot. Bonds7

About 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate

3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate (PubChem CID 58332852) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Name3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate
PubChem CID58332852
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate
SMILESCC(C)CCOC(=O)CCC(C)C(=O)N(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)8-9-17-12(15)7-6-11(3)13(16)14(4)5/h10-11H,6-9H2,1-5H3
InChIKeyNHXLCTFOMTVXIM-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-methylbutyl) tetradecanedioate
CID 87116358
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863232
3-methylbutyl nonadecanoate
CID 139899156
12-methyltridecyl 4-methylpentanoate
CID 175056359
15-methylhexadecyl 4-methylpentanoate
CID 175048377
3-hydroxypropyl 4-methylpentanoate
CID 87401837
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate?
The IUPAC name of 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate (CID 58332852) is 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate.
What is the SMILES notation for 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate?
The canonical SMILES for 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate is CC(C)CCOC(=O)CCC(C)C(=O)N(C)C.
What is the InChIKey of 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate?
The InChIKey is NHXLCTFOMTVXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)8-9-17-12(15)7-6-11(3)13(16)14(4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate?
3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate has a molecular weight of 243.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate is sourced from PubChem (CID 58332852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).