3-(6-methyloxan-2-yl)oxypropanal

C9H16O3 — CID 134861285

IUPAC3-(6-methyloxan-2-yl)oxypropanal
SMILESCC1CCCC(OCCC=O)O1
InChIInChI=1S/C9H16O3/c1-8-4-2-5-9(12-8)11-7-3-6-10/h6,8-9H,2-5,7H2,1H3
InChIKeySEYVURNNDXJECC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About 3-(6-methyloxan-2-yl)oxypropanal

3-(6-methyloxan-2-yl)oxypropanal (PubChem CID 134861285) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-(6-methyloxan-2-yl)oxypropanal.

Molecular Properties

Compound Name3-(6-methyloxan-2-yl)oxypropanal
PubChem CID134861285
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-(6-methyloxan-2-yl)oxypropanal
SMILESCC1CCCC(OCCC=O)O1
InChIInChI=1S/C9H16O3/c1-8-4-2-5-9(12-8)11-7-3-6-10/h6,8-9H,2-5,7H2,1H3
InChIKeySEYVURNNDXJECC-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
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-(6-methyloxan-2-yl)oxypropanal?
The IUPAC name of 3-(6-methyloxan-2-yl)oxypropanal (CID 134861285) is 3-(6-methyloxan-2-yl)oxypropanal.
What is the SMILES notation for 3-(6-methyloxan-2-yl)oxypropanal?
The canonical SMILES for 3-(6-methyloxan-2-yl)oxypropanal is CC1CCCC(OCCC=O)O1.
What is the InChIKey of 3-(6-methyloxan-2-yl)oxypropanal?
The InChIKey is SEYVURNNDXJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8-4-2-5-9(12-8)11-7-3-6-10/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3-(6-methyloxan-2-yl)oxypropanal?
3-(6-methyloxan-2-yl)oxypropanal has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyloxan-2-yl)oxypropanal is sourced from PubChem (CID 134861285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).