pentyl 2-methyl-5-oxohexanoate

C12H22O3 — CID 54018260

IUPACpentyl 2-methyl-5-oxohexanoate
SMILESCCCCCOC(=O)C(C)CCC(C)=O
InChIInChI=1S/C12H22O3/c1-4-5-6-9-15-12(14)10(2)7-8-11(3)13/h10H,4-9H2,1-3H3
InChIKeyKXCPRKXQFGAKAO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds8

About pentyl 2-methyl-5-oxohexanoate

pentyl 2-methyl-5-oxohexanoate (PubChem CID 54018260) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is pentyl 2-methyl-5-oxohexanoate.

Molecular Properties

Compound Namepentyl 2-methyl-5-oxohexanoate
PubChem CID54018260
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namepentyl 2-methyl-5-oxohexanoate
SMILESCCCCCOC(=O)C(C)CCC(C)=O
InChIInChI=1S/C12H22O3/c1-4-5-6-9-15-12(14)10(2)7-8-11(3)13/h10H,4-9H2,1-3H3
InChIKeyKXCPRKXQFGAKAO-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-methyl-5-oxohexanoate?
The IUPAC name of pentyl 2-methyl-5-oxohexanoate (CID 54018260) is pentyl 2-methyl-5-oxohexanoate.
What is the SMILES notation for pentyl 2-methyl-5-oxohexanoate?
The canonical SMILES for pentyl 2-methyl-5-oxohexanoate is CCCCCOC(=O)C(C)CCC(C)=O.
What is the InChIKey of pentyl 2-methyl-5-oxohexanoate?
The InChIKey is KXCPRKXQFGAKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-9-15-12(14)10(2)7-8-11(3)13/h10H,4-9H2,1-3H3.
What are the key properties of pentyl 2-methyl-5-oxohexanoate?
pentyl 2-methyl-5-oxohexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methyl-5-oxohexanoate is sourced from PubChem (CID 54018260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).