methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate

C14H24O6 — CID 159888667

IUPACmethyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
SMILESCOC(=O)CCC(C)C=O.COC(=O)CCCCC=O
InChIInChI=1S/2C7H12O3/c1-6(5-8)3-4-7(9)10-2;1-10-7(9)5-3-2-4-6-8/h5-6H,3-4H2,1-2H3;6H,2-5H2,1H3
InChIKeyNULQTIQAVASYHZ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.69
Rot. Bonds9

About methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate

methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate (PubChem CID 159888667) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
PubChem CID159888667
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namemethyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
SMILESCOC(=O)CCC(C)C=O.COC(=O)CCCCC=O
InChIInChI=1S/2C7H12O3/c1-6(5-8)3-4-7(9)10-2;1-10-7(9)5-3-2-4-6-8/h5-6H,3-4H2,1-2H3;6H,2-5H2,1H3
InChIKeyNULQTIQAVASYHZ-UHFFFAOYSA-N
XLogP1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methyl-7-oxoheptanoate
CID 19897350
methyl 10-oxodecanoate
CID 519005
methyl 13-oxotridecanoate
CID 10331995
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
CID 157181601
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate?
The IUPAC name of methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate (CID 159888667) is methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate.
What is the SMILES notation for methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate?
The canonical SMILES for methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate is COC(=O)CCC(C)C=O.COC(=O)CCCCC=O.
What is the InChIKey of methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate?
The InChIKey is NULQTIQAVASYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O3/c1-6(5-8)3-4-7(9)10-2;1-10-7(9)5-3-2-4-6-8/h5-6H,3-4H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate?
methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate has a molecular weight of 288.34 g/mol, XLogP of 1.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate is sourced from PubChem (CID 159888667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).