methyl 2,3-dioxotetracosanoate

C25H46O4 — CID 174604559

IUPACmethyl 2,3-dioxotetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(=O)C(=O)OC
InChIInChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(26)24(27)25(28)29-2/h3-22H2,1-2H3
InChIKeyUGQHNIYKFNDSNK-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.12
Rot. Bonds22

About methyl 2,3-dioxotetracosanoate

methyl 2,3-dioxotetracosanoate (PubChem CID 174604559) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is methyl 2,3-dioxotetracosanoate.

Molecular Properties

Compound Namemethyl 2,3-dioxotetracosanoate
PubChem CID174604559
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namemethyl 2,3-dioxotetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(=O)C(=O)OC
InChIInChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(26)24(27)25(28)29-2/h3-22H2,1-2H3
InChIKeyUGQHNIYKFNDSNK-UHFFFAOYSA-N
XLogP7.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 10499282
methyl 2-oxononadec-10-ynoate
CID 10639602
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
methyl 2-diazo-3-oxononanoate
CID 139842645
2-methoxydec-1-en-3-one
CID 131862503
acetyl 2-oxoundecanoate;zinc
CID 175267632
methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dioxotetracosanoate?
The IUPAC name of methyl 2,3-dioxotetracosanoate (CID 174604559) is methyl 2,3-dioxotetracosanoate.
What is the SMILES notation for methyl 2,3-dioxotetracosanoate?
The canonical SMILES for methyl 2,3-dioxotetracosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)C(=O)C(=O)OC.
What is the InChIKey of methyl 2,3-dioxotetracosanoate?
The InChIKey is UGQHNIYKFNDSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(26)24(27)25(28)29-2/h3-22H2,1-2H3.
What are the key properties of methyl 2,3-dioxotetracosanoate?
methyl 2,3-dioxotetracosanoate has a molecular weight of 410.64 g/mol, XLogP of 7.12, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dioxotetracosanoate is sourced from PubChem (CID 174604559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).