pentan-3-yl 2-methylpropanoate

C9H18O2 — CID 11829717

IUPACpentan-3-yl 2-methylpropanoate
SMILESCCC(CC)OC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-8(6-2)11-9(10)7(3)4/h7-8H,5-6H2,1-4H3
InChIKeyGADXZGHRVFDIPV-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.37
Rot. Bonds4

About pentan-3-yl 2-methylpropanoate

pentan-3-yl 2-methylpropanoate (PubChem CID 11829717) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is pentan-3-yl 2-methylpropanoate.

Molecular Properties

Compound Namepentan-3-yl 2-methylpropanoate
PubChem CID11829717
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namepentan-3-yl 2-methylpropanoate
SMILESCCC(CC)OC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-8(6-2)11-9(10)7(3)4/h7-8H,5-6H2,1-4H3
InChIKeyGADXZGHRVFDIPV-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-methylpropanoate?
The IUPAC name of pentan-3-yl 2-methylpropanoate (CID 11829717) is pentan-3-yl 2-methylpropanoate.
What is the SMILES notation for pentan-3-yl 2-methylpropanoate?
The canonical SMILES for pentan-3-yl 2-methylpropanoate is CCC(CC)OC(=O)C(C)C.
What is the InChIKey of pentan-3-yl 2-methylpropanoate?
The InChIKey is GADXZGHRVFDIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-8(6-2)11-9(10)7(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of pentan-3-yl 2-methylpropanoate?
pentan-3-yl 2-methylpropanoate has a molecular weight of 158.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-methylpropanoate is sourced from PubChem (CID 11829717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).