4-butyl-1,3-dioxole-2-carbaldehyde

C8H12O3 — CID 174516282

IUPAC4-butyl-1,3-dioxole-2-carbaldehyde
SMILESCCCCC1=COC(C=O)O1
InChIInChI=1S/C8H12O3/c1-2-3-4-7-6-10-8(5-9)11-7/h5-6,8H,2-4H2,1H3
InChIKeyQBVFDRZUIFYQKJ-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.59
Rot. Bonds4

About 4-butyl-1,3-dioxole-2-carbaldehyde

4-butyl-1,3-dioxole-2-carbaldehyde (PubChem CID 174516282) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-butyl-1,3-dioxole-2-carbaldehyde.

Molecular Properties

Compound Name4-butyl-1,3-dioxole-2-carbaldehyde
PubChem CID174516282
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-butyl-1,3-dioxole-2-carbaldehyde
SMILESCCCCC1=COC(C=O)O1
InChIInChI=1S/C8H12O3/c1-2-3-4-7-6-10-8(5-9)11-7/h5-6,8H,2-4H2,1H3
InChIKeyQBVFDRZUIFYQKJ-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.59
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

4,5-dipropyl-1,3-dioxole-2-carbaldehyde
CID 174516284
4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde
CID 174682516
2-heptadecyloxirene
CID 91445376
2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid
CID 636601
5-butyl-2-(2-hydroxyethyl)furan-3-one
CID 54671487
4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174828507
4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde
CID 174949054
2-bromo-3-butylcyclopent-2-ene-1-carbaldehyde
CID 174498633
6-butyl-2-hexyl-2,3-dihydropyran-4-one
CID 86057082
(1R,2S)-3-butylcyclobut-3-ene-1,2-diol
CID 15001736
5-butylthiophene-3-carbaldehyde
CID 91750489
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,3-dioxole-2-carbaldehyde?
The IUPAC name of 4-butyl-1,3-dioxole-2-carbaldehyde (CID 174516282) is 4-butyl-1,3-dioxole-2-carbaldehyde.
What is the SMILES notation for 4-butyl-1,3-dioxole-2-carbaldehyde?
The canonical SMILES for 4-butyl-1,3-dioxole-2-carbaldehyde is CCCCC1=COC(C=O)O1.
What is the InChIKey of 4-butyl-1,3-dioxole-2-carbaldehyde?
The InChIKey is QBVFDRZUIFYQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-4-7-6-10-8(5-9)11-7/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-butyl-1,3-dioxole-2-carbaldehyde?
4-butyl-1,3-dioxole-2-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3-dioxole-2-carbaldehyde is sourced from PubChem (CID 174516282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).