pentan-2-yl 2-methylpentanoate

C11H22O2 — CID 57090934

IUPACpentan-2-yl 2-methylpentanoate
SMILESCCCC(C)OC(=O)C(C)CCC
InChIInChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3
InChIKeyCFWDCGXDJBSHMZ-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.15
Rot. Bonds6

About pentan-2-yl 2-methylpentanoate

pentan-2-yl 2-methylpentanoate (PubChem CID 57090934) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is pentan-2-yl 2-methylpentanoate.

Molecular Properties

Compound Namepentan-2-yl 2-methylpentanoate
PubChem CID57090934
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namepentan-2-yl 2-methylpentanoate
SMILESCCCC(C)OC(=O)C(C)CCC
InChIInChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3
InChIKeyCFWDCGXDJBSHMZ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-methylpentanoate?
The IUPAC name of pentan-2-yl 2-methylpentanoate (CID 57090934) is pentan-2-yl 2-methylpentanoate.
What is the SMILES notation for pentan-2-yl 2-methylpentanoate?
The canonical SMILES for pentan-2-yl 2-methylpentanoate is CCCC(C)OC(=O)C(C)CCC.
What is the InChIKey of pentan-2-yl 2-methylpentanoate?
The InChIKey is CFWDCGXDJBSHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of pentan-2-yl 2-methylpentanoate?
pentan-2-yl 2-methylpentanoate has a molecular weight of 186.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-methylpentanoate is sourced from PubChem (CID 57090934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).