1-hexoxybutan-2-one

C10H20O2 — CID 62039139

IUPAC1-hexoxybutan-2-one
SMILESCCCCCCOCC(=O)CC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-8-12-9-10(11)4-2/h3-9H2,1-2H3
InChIKeySUSLUZUQLRHQAO-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds8

About 1-hexoxybutan-2-one

1-hexoxybutan-2-one (PubChem CID 62039139) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-hexoxybutan-2-one.

Molecular Properties

Compound Name1-hexoxybutan-2-one
PubChem CID62039139
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-hexoxybutan-2-one
SMILESCCCCCCOCC(=O)CC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-8-12-9-10(11)4-2/h3-9H2,1-2H3
InChIKeySUSLUZUQLRHQAO-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.56
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-hexoxybutan-2-one?
The IUPAC name of 1-hexoxybutan-2-one (CID 62039139) is 1-hexoxybutan-2-one.
What is the SMILES notation for 1-hexoxybutan-2-one?
The canonical SMILES for 1-hexoxybutan-2-one is CCCCCCOCC(=O)CC.
What is the InChIKey of 1-hexoxybutan-2-one?
The InChIKey is SUSLUZUQLRHQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-6-7-8-12-9-10(11)4-2/h3-9H2,1-2H3.
What are the key properties of 1-hexoxybutan-2-one?
1-hexoxybutan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxybutan-2-one is sourced from PubChem (CID 62039139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).