3-butoxybutan-2-one

C8H16O2 — CID 43801213

IUPAC3-butoxybutan-2-one
SMILESCCCCOC(C)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-5-6-10-8(3)7(2)9/h8H,4-6H2,1-3H3
InChIKeyYYEPPYBHQFCKIL-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.78
Rot. Bonds5

About 3-butoxybutan-2-one

3-butoxybutan-2-one (PubChem CID 43801213) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-butoxybutan-2-one.

Molecular Properties

Compound Name3-butoxybutan-2-one
PubChem CID43801213
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-butoxybutan-2-one
SMILESCCCCOC(C)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-5-6-10-8(3)7(2)9/h8H,4-6H2,1-3H3
InChIKeyYYEPPYBHQFCKIL-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.78
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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Related Compounds

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CID 12290023
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CID 13148428
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CID 11105392
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CID 12839259
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CID 13609261
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CID 22951838
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CID 53440616
CID 53440616

Frequently Asked Questions

What is the IUPAC name of 3-butoxybutan-2-one?
The IUPAC name of 3-butoxybutan-2-one (CID 43801213) is 3-butoxybutan-2-one.
What is the SMILES notation for 3-butoxybutan-2-one?
The canonical SMILES for 3-butoxybutan-2-one is CCCCOC(C)C(C)=O.
What is the InChIKey of 3-butoxybutan-2-one?
The InChIKey is YYEPPYBHQFCKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-6-10-8(3)7(2)9/h8H,4-6H2,1-3H3.
What are the key properties of 3-butoxybutan-2-one?
3-butoxybutan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybutan-2-one is sourced from PubChem (CID 43801213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).