methyl 3,5-dioxohexadecanoate

C17H30O4 — CID 11403794

IUPACmethyl 3,5-dioxohexadecanoate
SMILESCCCCCCCCCCCC(=O)CC(=O)CC(=O)OC
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16(19)14-17(20)21-2/h3-14H2,1-2H3
InChIKeyPGUNYVCSGGJOMG-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.00
Rot. Bonds14

About methyl 3,5-dioxohexadecanoate

methyl 3,5-dioxohexadecanoate (PubChem CID 11403794) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl 3,5-dioxohexadecanoate.

Molecular Properties

Compound Namemethyl 3,5-dioxohexadecanoate
PubChem CID11403794
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl 3,5-dioxohexadecanoate
SMILESCCCCCCCCCCCC(=O)CC(=O)CC(=O)OC
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16(19)14-17(20)21-2/h3-14H2,1-2H3
InChIKeyPGUNYVCSGGJOMG-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.00
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

copper methyl 3-oxoicosanoate
CID 158027661
methyl 3-oxoheptanoate
CID 546075
heptacosane-10,12-dione
CID 14235516
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
methyl 6-oxoundecanoate
CID 12920411
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dioxohexadecanoate?
The IUPAC name of methyl 3,5-dioxohexadecanoate (CID 11403794) is methyl 3,5-dioxohexadecanoate.
What is the SMILES notation for methyl 3,5-dioxohexadecanoate?
The canonical SMILES for methyl 3,5-dioxohexadecanoate is CCCCCCCCCCCC(=O)CC(=O)CC(=O)OC.
What is the InChIKey of methyl 3,5-dioxohexadecanoate?
The InChIKey is PGUNYVCSGGJOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16(19)14-17(20)21-2/h3-14H2,1-2H3.
What are the key properties of methyl 3,5-dioxohexadecanoate?
methyl 3,5-dioxohexadecanoate has a molecular weight of 298.42 g/mol, XLogP of 4.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dioxohexadecanoate is sourced from PubChem (CID 11403794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).