methyl 3,6-dioxo-2-pentylheptanoate

C13H22O4 — CID 24971489

IUPACmethyl 3,6-dioxo-2-pentylheptanoate
SMILESCCCCCC(C(=O)CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H22O4/c1-4-5-6-7-11(13(16)17-3)12(15)9-8-10(2)14/h11H,4-9H2,1-3H3
InChIKeyQKWWSQHGIKZKQH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.29
Rot. Bonds9

About methyl 3,6-dioxo-2-pentylheptanoate

methyl 3,6-dioxo-2-pentylheptanoate (PubChem CID 24971489) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 3,6-dioxo-2-pentylheptanoate.

Molecular Properties

Compound Namemethyl 3,6-dioxo-2-pentylheptanoate
PubChem CID24971489
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 3,6-dioxo-2-pentylheptanoate
SMILESCCCCCC(C(=O)CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H22O4/c1-4-5-6-7-11(13(16)17-3)12(15)9-8-10(2)14/h11H,4-9H2,1-3H3
InChIKeyQKWWSQHGIKZKQH-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-acetyloctadecanoate
CID 88766742
4-methoxycarbonyl-5-oxodecanoic acid
CID 162718836
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
6-heptyltetradecane-2,5-dione
CID 129213457
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904
13-pentadecylheptacosane-12,14-dione
CID 141100144
dimethyl 2-dodecanoylbutanedioate
CID 154261053
propan-2-yl 2-butanoyltetradecanoate
CID 118356607
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
methyl 2-hex-2-enoylnonanoate
CID 90844466
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dioxo-2-pentylheptanoate?
The IUPAC name of methyl 3,6-dioxo-2-pentylheptanoate (CID 24971489) is methyl 3,6-dioxo-2-pentylheptanoate.
What is the SMILES notation for methyl 3,6-dioxo-2-pentylheptanoate?
The canonical SMILES for methyl 3,6-dioxo-2-pentylheptanoate is CCCCCC(C(=O)CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl 3,6-dioxo-2-pentylheptanoate?
The InChIKey is QKWWSQHGIKZKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-7-11(13(16)17-3)12(15)9-8-10(2)14/h11H,4-9H2,1-3H3.
What are the key properties of methyl 3,6-dioxo-2-pentylheptanoate?
methyl 3,6-dioxo-2-pentylheptanoate has a molecular weight of 242.31 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dioxo-2-pentylheptanoate is sourced from PubChem (CID 24971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).