3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid

C16H28O6 — CID 158476016

IUPAC3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid
SMILESCC(=O)C(=O)OCCC(C)C.CC(C)CCCC(=O)C(=O)O
InChIInChI=1S/2C8H14O3/c1-6(2)4-5-11-8(10)7(3)9;1-6(2)4-3-5-7(9)8(10)11/h6H,4-5H2,1-3H3;6H,3-5H2,1-2H3,(H,10,11)
InChIKeyHGYCJRBQFGMPLS-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.63
Rot. Bonds9

About 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid

3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid (PubChem CID 158476016) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid.

Molecular Properties

Compound Name3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid
PubChem CID158476016
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid
SMILESCC(=O)C(=O)OCCC(C)C.CC(C)CCCC(=O)C(=O)O
InChIInChI=1S/2C8H14O3/c1-6(2)4-5-11-8(10)7(3)9;1-6(2)4-3-5-7(9)8(10)11/h6H,4-5H2,1-3H3;6H,3-5H2,1-2H3,(H,10,11)
InChIKeyHGYCJRBQFGMPLS-UHFFFAOYSA-N
XLogP2.63
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-oxoheptanoic acid
CID 87327623
bis(4-methylpentyl) oxalate
CID 6420411
bis(14-methylpentadecyl) oxalate
CID 88541014
6-methyl-2-oxoheptanoate
CID 152759081
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
bis(3-methylbutyl) tetradecanedioate
CID 87116358
4-methylpentyl (Z)-2-hydroxybut-2-enoate
CID 174543688
3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
CID 175036487
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
CID 139747803
3-methylbutyl 2-methylideneoctanoate
CID 174563366

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid?
The IUPAC name of 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid (CID 158476016) is 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid.
What is the SMILES notation for 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid?
The canonical SMILES for 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid is CC(=O)C(=O)OCCC(C)C.CC(C)CCCC(=O)C(=O)O.
What is the InChIKey of 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid?
The InChIKey is HGYCJRBQFGMPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O3/c1-6(2)4-5-11-8(10)7(3)9;1-6(2)4-3-5-7(9)8(10)11/h6H,4-5H2,1-3H3;6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid?
3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid has a molecular weight of 316.39 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid is sourced from PubChem (CID 158476016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).