3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde

C10H16O2 — CID 174516452

IUPAC3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)CC(CO)=CC(C=O)C1
InChIInChI=1S/C10H16O2/c1-10(2)4-8(6-11)3-9(5-10)7-12/h3,6,8,12H,4-5,7H2,1-2H3
InChIKeyXLJBESVNQHWXON-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds2

About 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde

3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174516452) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174516452
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)CC(CO)=CC(C=O)C1
InChIInChI=1S/C10H16O2/c1-10(2)4-8(6-11)3-9(5-10)7-12/h3,6,8,12H,4-5,7H2,1-2H3
InChIKeyXLJBESVNQHWXON-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde (CID 174516452) is 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde is CC1(C)CC(CO)=CC(C=O)C1.
What is the InChIKey of 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is XLJBESVNQHWXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)4-8(6-11)3-9(5-10)7-12/h3,6,8,12H,4-5,7H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde?
3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174516452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).