5-propan-2-yloxypent-3-ynal

C8H12O2 — CID 115011370

IUPAC5-propan-2-yloxypent-3-ynal
SMILESCC(C)OCC#CCC=O
InChIInChI=1S/C8H12O2/c1-8(2)10-7-5-3-4-6-9/h6,8H,4,7H2,1-2H3
InChIKeyMGWCBQYTYIHGHP-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.00
Rot. Bonds3

About 5-propan-2-yloxypent-3-ynal

5-propan-2-yloxypent-3-ynal (PubChem CID 115011370) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 5-propan-2-yloxypent-3-ynal.

Molecular Properties

Compound Name5-propan-2-yloxypent-3-ynal
PubChem CID115011370
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name5-propan-2-yloxypent-3-ynal
SMILESCC(C)OCC#CCC=O
InChIInChI=1S/C8H12O2/c1-8(2)10-7-5-3-4-6-9/h6,8H,4,7H2,1-2H3
InChIKeyMGWCBQYTYIHGHP-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxypent-3-ynal?
The IUPAC name of 5-propan-2-yloxypent-3-ynal (CID 115011370) is 5-propan-2-yloxypent-3-ynal.
What is the SMILES notation for 5-propan-2-yloxypent-3-ynal?
The canonical SMILES for 5-propan-2-yloxypent-3-ynal is CC(C)OCC#CCC=O.
What is the InChIKey of 5-propan-2-yloxypent-3-ynal?
The InChIKey is MGWCBQYTYIHGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)10-7-5-3-4-6-9/h6,8H,4,7H2,1-2H3.
What are the key properties of 5-propan-2-yloxypent-3-ynal?
5-propan-2-yloxypent-3-ynal has a molecular weight of 140.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxypent-3-ynal is sourced from PubChem (CID 115011370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).