4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde

C10H14O3 — CID 15715949

IUPAC4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)CC(O)C1=O
InChIInChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h5,8,12H,4H2,1-3H3
InChIKeyPNYLZZYIHSNTOD-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.86
Rot. Bonds1

About 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde

4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde (PubChem CID 15715949) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde
PubChem CID15715949
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)CC(O)C1=O
InChIInChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h5,8,12H,4H2,1-3H3
InChIKeyPNYLZZYIHSNTOD-UHFFFAOYSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde (CID 15715949) is 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(C)CC(O)C1=O.
What is the InChIKey of 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde?
The InChIKey is PNYLZZYIHSNTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h5,8,12H,4H2,1-3H3.
What are the key properties of 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde?
4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde is sourced from PubChem (CID 15715949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).