4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde

C10H14O3 — CID 14772331

IUPAC4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde
SMILESO=CCCC1C=C(C=O)CCC1O
InChIInChI=1S/C10H14O3/c11-5-1-2-9-6-8(7-12)3-4-10(9)13/h5-7,9-10,13H,1-4H2
InChIKeyYGILCUOICOSXLD-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.86
Rot. Bonds4

About 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde

4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde (PubChem CID 14772331) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde
PubChem CID14772331
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde
SMILESO=CCCC1C=C(C=O)CCC1O
InChIInChI=1S/C10H14O3/c11-5-1-2-9-6-8(7-12)3-4-10(9)13/h5-7,9-10,13H,1-4H2
InChIKeyYGILCUOICOSXLD-UHFFFAOYSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde (CID 14772331) is 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde is O=CCCC1C=C(C=O)CCC1O.
What is the InChIKey of 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde?
The InChIKey is YGILCUOICOSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-5-1-2-9-6-8(7-12)3-4-10(9)13/h5-7,9-10,13H,1-4H2.
What are the key properties of 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde?
4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-oxopropyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 14772331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).