3-butoxy-3-propan-2-yloxypropanal

C10H20O3 — CID 57089258

IUPAC3-butoxy-3-propan-2-yloxypropanal
SMILESCCCCOC(CC=O)OC(C)C
InChIInChI=1S/C10H20O3/c1-4-5-8-12-10(6-7-11)13-9(2)3/h7,9-10H,4-6,8H2,1-3H3
InChIKeyBTAXMZUVYOYLML-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.14
Rot. Bonds8

About 3-butoxy-3-propan-2-yloxypropanal

3-butoxy-3-propan-2-yloxypropanal (PubChem CID 57089258) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-butoxy-3-propan-2-yloxypropanal.

Molecular Properties

Compound Name3-butoxy-3-propan-2-yloxypropanal
PubChem CID57089258
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name3-butoxy-3-propan-2-yloxypropanal
SMILESCCCCOC(CC=O)OC(C)C
InChIInChI=1S/C10H20O3/c1-4-5-8-12-10(6-7-11)13-9(2)3/h7,9-10H,4-6,8H2,1-3H3
InChIKeyBTAXMZUVYOYLML-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-Diethoxybutan-2-one
CID 536884
3-Oxo-butyraldehyde dibutylacetal
CID 12402111
3,3-Diethoxypropanal
CID 12533992
Acetoacetaldehyde diethylacetal
CID 13027174
2-Methyl-3,3-diethoxy-1-propanal
CID 13531310
4-(1-Ethoxyethoxy)butan-2-one
CID 14113671
3-(1-Ethoxyethoxy)-2-methylbutanal
CID 542368
3,3-Diethoxy-2,2-dimethylpropanal
CID 71329785
3-(1-Ethoxyethoxy)-butyraldehyde
CID 542223
4,4-Di(propan-2-yloxy)butan-2-one
CID 12402112
3,3-Dibutoxy-propionaldehyde
CID 13627713
4,4-Dipropoxybutan-2-one
CID 14139852

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-propan-2-yloxypropanal?
The IUPAC name of 3-butoxy-3-propan-2-yloxypropanal (CID 57089258) is 3-butoxy-3-propan-2-yloxypropanal.
What is the SMILES notation for 3-butoxy-3-propan-2-yloxypropanal?
The canonical SMILES for 3-butoxy-3-propan-2-yloxypropanal is CCCCOC(CC=O)OC(C)C.
What is the InChIKey of 3-butoxy-3-propan-2-yloxypropanal?
The InChIKey is BTAXMZUVYOYLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-8-12-10(6-7-11)13-9(2)3/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 3-butoxy-3-propan-2-yloxypropanal?
3-butoxy-3-propan-2-yloxypropanal has a molecular weight of 188.27 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-propan-2-yloxypropanal is sourced from PubChem (CID 57089258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).