3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

C10H16O2 — CID 3017171

IUPAC3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)CCC1O
InChIInChI=1S/C10H16O2/c1-7-8(6-11)10(2,3)5-4-9(7)12/h6,9,12H,4-5H2,1-3H3
InChIKeyOXXWXNOBQVVELA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

About 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 3017171) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID3017171
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)CCC1O
InChIInChI=1S/C10H16O2/c1-7-8(6-11)10(2,3)5-4-9(7)12/h6,9,12H,4-5H2,1-3H3
InChIKeyOXXWXNOBQVVELA-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde (CID 3017171) is 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(C)CCC1O.
What is the InChIKey of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is OXXWXNOBQVVELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-8(6-11)10(2,3)5-4-9(7)12/h6,9,12H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 3017171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).