4-butyl-5-oxooxolane-3-carbaldehyde

C9H14O3 — CID 13085650

IUPAC4-butyl-5-oxooxolane-3-carbaldehyde
SMILESCCCCC1C(=O)OCC1C=O
InChIInChI=1S/C9H14O3/c1-2-3-4-8-7(5-10)6-12-9(8)11/h5,7-8H,2-4,6H2,1H3
InChIKeyDULBTQRMXQYYEE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds4

About 4-butyl-5-oxooxolane-3-carbaldehyde

4-butyl-5-oxooxolane-3-carbaldehyde (PubChem CID 13085650) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-butyl-5-oxooxolane-3-carbaldehyde.

Molecular Properties

Compound Name4-butyl-5-oxooxolane-3-carbaldehyde
PubChem CID13085650
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-butyl-5-oxooxolane-3-carbaldehyde
SMILESCCCCC1C(=O)OCC1C=O
InChIInChI=1S/C9H14O3/c1-2-3-4-8-7(5-10)6-12-9(8)11/h5,7-8H,2-4,6H2,1H3
InChIKeyDULBTQRMXQYYEE-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-ethyl-5-oxooxolane-3-carbaldehyde
CID 93496206
(3S)-3-butyloxetan-2-one
CID 11491937
(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one
CID 134999442
3-butyloxiran-2-one
CID 18762090
(E)-3-(4-ethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid
CID 141130679
4-iodo-5-oxooxolane-3-carbaldehyde
CID 166018928
3-dodecyloxetan-2-one
CID 165020567
(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
trans-(1R,2R)-2-butylcyclopentane-1-carbaldehyde
CID 131854449
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
4-butyl-1,3-dioxolan-2-one
CID 162009451
cis-(1S,2R)-2-icosylcyclopropane-1-carbaldehyde
CID 101227517

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-oxooxolane-3-carbaldehyde?
The IUPAC name of 4-butyl-5-oxooxolane-3-carbaldehyde (CID 13085650) is 4-butyl-5-oxooxolane-3-carbaldehyde.
What is the SMILES notation for 4-butyl-5-oxooxolane-3-carbaldehyde?
The canonical SMILES for 4-butyl-5-oxooxolane-3-carbaldehyde is CCCCC1C(=O)OCC1C=O.
What is the InChIKey of 4-butyl-5-oxooxolane-3-carbaldehyde?
The InChIKey is DULBTQRMXQYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-4-8-7(5-10)6-12-9(8)11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 4-butyl-5-oxooxolane-3-carbaldehyde?
4-butyl-5-oxooxolane-3-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-oxooxolane-3-carbaldehyde is sourced from PubChem (CID 13085650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).