3-propyloxane-3-carbaldehyde

C9H16O2 — CID 19814202

IUPAC3-propyloxane-3-carbaldehyde
SMILESCCCC1(C=O)CCCOC1
InChIInChI=1S/C9H16O2/c1-2-4-9(7-10)5-3-6-11-8-9/h7H,2-6,8H2,1H3
InChIKeyXMSJLZBXDHAMTB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds3

About 3-propyloxane-3-carbaldehyde

3-propyloxane-3-carbaldehyde (PubChem CID 19814202) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-propyloxane-3-carbaldehyde.

Molecular Properties

Compound Name3-propyloxane-3-carbaldehyde
PubChem CID19814202
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-propyloxane-3-carbaldehyde
SMILESCCCC1(C=O)CCCOC1
InChIInChI=1S/C9H16O2/c1-2-4-9(7-10)5-3-6-11-8-9/h7H,2-6,8H2,1H3
InChIKeyXMSJLZBXDHAMTB-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(ethoxymethyl)oxane-3-carbaldehyde
CID 165444430
3-[[methyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63741857
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340
3-[[cyclopropyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63742033
3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63739908
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]oxane-3-carbaldehyde
CID 104960586
3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63741331
3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde
CID 63742041
3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
CID 63742040
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]oxane-3-carbaldehyde
CID 55242231
3-[[butyl(methyl)amino]methyl]oxolane-3-carbaldehyde
CID 62276558
3-[[2-methoxyethyl(2-methylpropyl)amino]methyl]oxane-3-carbaldehyde
CID 63739741

Frequently Asked Questions

What is the IUPAC name of 3-propyloxane-3-carbaldehyde?
The IUPAC name of 3-propyloxane-3-carbaldehyde (CID 19814202) is 3-propyloxane-3-carbaldehyde.
What is the SMILES notation for 3-propyloxane-3-carbaldehyde?
The canonical SMILES for 3-propyloxane-3-carbaldehyde is CCCC1(C=O)CCCOC1.
What is the InChIKey of 3-propyloxane-3-carbaldehyde?
The InChIKey is XMSJLZBXDHAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-4-9(7-10)5-3-6-11-8-9/h7H,2-6,8H2,1H3.
What are the key properties of 3-propyloxane-3-carbaldehyde?
3-propyloxane-3-carbaldehyde has a molecular weight of 156.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyloxane-3-carbaldehyde is sourced from PubChem (CID 19814202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).