3-butoxyoxolane-2-carbaldehyde

C9H16O3 — CID 88914327

IUPAC3-butoxyoxolane-2-carbaldehyde
SMILESCCCCOC1CCOC1C=O
InChIInChI=1S/C9H16O3/c1-2-3-5-11-8-4-6-12-9(8)7-10/h7-9H,2-6H2,1H3
InChIKeySHTFCYHRNFVYPK-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.16
Rot. Bonds5

About 3-butoxyoxolane-2-carbaldehyde

3-butoxyoxolane-2-carbaldehyde (PubChem CID 88914327) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-butoxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name3-butoxyoxolane-2-carbaldehyde
PubChem CID88914327
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-butoxyoxolane-2-carbaldehyde
SMILESCCCCOC1CCOC1C=O
InChIInChI=1S/C9H16O3/c1-2-3-5-11-8-4-6-12-9(8)7-10/h7-9H,2-6H2,1H3
InChIKeySHTFCYHRNFVYPK-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxyoxolane-2-carbaldehyde?
The IUPAC name of 3-butoxyoxolane-2-carbaldehyde (CID 88914327) is 3-butoxyoxolane-2-carbaldehyde.
What is the SMILES notation for 3-butoxyoxolane-2-carbaldehyde?
The canonical SMILES for 3-butoxyoxolane-2-carbaldehyde is CCCCOC1CCOC1C=O.
What is the InChIKey of 3-butoxyoxolane-2-carbaldehyde?
The InChIKey is SHTFCYHRNFVYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-5-11-8-4-6-12-9(8)7-10/h7-9H,2-6H2,1H3.
What are the key properties of 3-butoxyoxolane-2-carbaldehyde?
3-butoxyoxolane-2-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxyoxolane-2-carbaldehyde is sourced from PubChem (CID 88914327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).