[5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate

C13H22O4 — CID 139590916

IUPAC[5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate
SMILESCCC(C)C(=O)CC(COC=O)C(C)C(C)=O
InChIInChI=1S/C13H22O4/c1-5-9(2)13(16)6-12(7-17-8-14)10(3)11(4)15/h8-10,12H,5-7H2,1-4H3
InChIKeyIXVSTZQPZCHOCI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.01
Rot. Bonds9

About [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate

[5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate (PubChem CID 139590916) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate.

Molecular Properties

Compound Name[5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate
PubChem CID139590916
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate
SMILESCCC(C)C(=O)CC(COC=O)C(C)C(C)=O
InChIInChI=1S/C13H22O4/c1-5-9(2)13(16)6-12(7-17-8-14)10(3)11(4)15/h8-10,12H,5-7H2,1-4H3
InChIKeyIXVSTZQPZCHOCI-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate?
The IUPAC name of [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate (CID 139590916) is [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate.
What is the SMILES notation for [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate?
The canonical SMILES for [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate is CCC(C)C(=O)CC(COC=O)C(C)C(C)=O.
What is the InChIKey of [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate?
The InChIKey is IXVSTZQPZCHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9(2)13(16)6-12(7-17-8-14)10(3)11(4)15/h8-10,12H,5-7H2,1-4H3.
What are the key properties of [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate?
[5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate has a molecular weight of 242.31 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate is sourced from PubChem (CID 139590916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).