4-pentan-2-yloxybutan-2-one

C9H18O2 — CID 102982871

IUPAC4-pentan-2-yloxybutan-2-one
SMILESCCCC(C)OCCC(C)=O
InChIInChI=1S/C9H18O2/c1-4-5-9(3)11-7-6-8(2)10/h9H,4-7H2,1-3H3
InChIKeyYRMJMPTXWQMHFG-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds6

About 4-pentan-2-yloxybutan-2-one

4-pentan-2-yloxybutan-2-one (PubChem CID 102982871) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-pentan-2-yloxybutan-2-one.

Molecular Properties

Compound Name4-pentan-2-yloxybutan-2-one
PubChem CID102982871
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-pentan-2-yloxybutan-2-one
SMILESCCCC(C)OCCC(C)=O
InChIInChI=1S/C9H18O2/c1-4-5-9(3)11-7-6-8(2)10/h9H,4-7H2,1-3H3
InChIKeyYRMJMPTXWQMHFG-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-yloxybutan-2-one?
The IUPAC name of 4-pentan-2-yloxybutan-2-one (CID 102982871) is 4-pentan-2-yloxybutan-2-one.
What is the SMILES notation for 4-pentan-2-yloxybutan-2-one?
The canonical SMILES for 4-pentan-2-yloxybutan-2-one is CCCC(C)OCCC(C)=O.
What is the InChIKey of 4-pentan-2-yloxybutan-2-one?
The InChIKey is YRMJMPTXWQMHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-5-9(3)11-7-6-8(2)10/h9H,4-7H2,1-3H3.
What are the key properties of 4-pentan-2-yloxybutan-2-one?
4-pentan-2-yloxybutan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-yloxybutan-2-one is sourced from PubChem (CID 102982871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).