2-butoxypentan-3-one

C9H18O2 — CID 15772401

IUPAC2-butoxypentan-3-one
SMILESCCCCOC(C)C(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-7-11-8(3)9(10)5-2/h8H,4-7H2,1-3H3
InChIKeyZUNMWESSBBMBIC-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds6

About 2-butoxypentan-3-one

2-butoxypentan-3-one (PubChem CID 15772401) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-butoxypentan-3-one.

Molecular Properties

Compound Name2-butoxypentan-3-one
PubChem CID15772401
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-butoxypentan-3-one
SMILESCCCCOC(C)C(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-7-11-8(3)9(10)5-2/h8H,4-7H2,1-3H3
InChIKeyZUNMWESSBBMBIC-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

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 2-butoxypentan-3-one?
The IUPAC name of 2-butoxypentan-3-one (CID 15772401) is 2-butoxypentan-3-one.
What is the SMILES notation for 2-butoxypentan-3-one?
The canonical SMILES for 2-butoxypentan-3-one is CCCCOC(C)C(=O)CC.
What is the InChIKey of 2-butoxypentan-3-one?
The InChIKey is ZUNMWESSBBMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-7-11-8(3)9(10)5-2/h8H,4-7H2,1-3H3.
What are the key properties of 2-butoxypentan-3-one?
2-butoxypentan-3-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 2-butoxypentan-3-one is sourced from PubChem (CID 15772401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).