1-butoxypropan-2-one

C7H14O2 — CID 11105392

IUPAC1-butoxypropan-2-one
SMILESCCCCOCC(C)=O
InChIInChI=1S/C7H14O2/c1-3-4-5-9-6-7(2)8/h3-6H2,1-2H3
InChIKeyUYNCDYOFUJEUQN-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.39
Rot. Bonds5

About 1-butoxypropan-2-one

1-butoxypropan-2-one (PubChem CID 11105392) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-butoxypropan-2-one.

Molecular Properties

Compound Name1-butoxypropan-2-one
PubChem CID11105392
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-butoxypropan-2-one
SMILESCCCCOCC(C)=O
InChIInChI=1S/C7H14O2/c1-3-4-5-9-6-7(2)8/h3-6H2,1-2H3
InChIKeyUYNCDYOFUJEUQN-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.39
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 1-butoxypropan-2-one?
The IUPAC name of 1-butoxypropan-2-one (CID 11105392) is 1-butoxypropan-2-one.
What is the SMILES notation for 1-butoxypropan-2-one?
The canonical SMILES for 1-butoxypropan-2-one is CCCCOCC(C)=O.
What is the InChIKey of 1-butoxypropan-2-one?
The InChIKey is UYNCDYOFUJEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-9-6-7(2)8/h3-6H2,1-2H3.
What are the key properties of 1-butoxypropan-2-one?
1-butoxypropan-2-one has a molecular weight of 130.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-one is sourced from PubChem (CID 11105392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).