3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid

C16H32O6 — CID 135368703

IUPAC3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid
SMILESCC(C)C(=O)O.CCC(=O)O.CCCC(=O)OCCC(C)C
InChIInChI=1S/C9H18O2.C4H8O2.C3H6O2/c1-4-5-9(10)11-7-6-8(2)3;1-3(2)4(5)6;1-2-3(4)5/h8H,4-7H2,1-3H3;3H,1-2H3,(H,5,6);2H2,1H3,(H,4,5)
InChIKeyMJSDBIPROBZFFH-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.58
Rot. Bonds7

About 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid

3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid (PubChem CID 135368703) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid.

Molecular Properties

Compound Name3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid
PubChem CID135368703
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Name3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid
SMILESCC(C)C(=O)O.CCC(=O)O.CCCC(=O)OCCC(C)C
InChIInChI=1S/C9H18O2.C4H8O2.C3H6O2/c1-4-5-9(10)11-7-6-8(2)3;1-3(2)4(5)6;1-2-3(4)5/h8H,4-7H2,1-3H3;3H,1-2H3,(H,5,6);2H2,1H3,(H,4,5)
InChIKeyMJSDBIPROBZFFH-UHFFFAOYSA-N
XLogP3.58
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
3-chlorobutyl butanoate
CID 11622436
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
bis(3-methylbutyl) tetradecanedioate
CID 87116358
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate
CID 158483682
3-butanoyloxypropanoic acid;ethane
CID 159299960
3-methylbutyl butaneperoxoate
CID 54566629
butanoic acid;2-methylpropanoic acid
CID 87150327

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid?
The IUPAC name of 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid (CID 135368703) is 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid.
What is the SMILES notation for 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid?
The canonical SMILES for 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid is CC(C)C(=O)O.CCC(=O)O.CCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid?
The InChIKey is MJSDBIPROBZFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C4H8O2.C3H6O2/c1-4-5-9(10)11-7-6-8(2)3;1-3(2)4(5)6;1-2-3(4)5/h8H,4-7H2,1-3H3;3H,1-2H3,(H,5,6);2H2,1H3,(H,4,5).
What are the key properties of 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid?
3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid is sourced from PubChem (CID 135368703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).