4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol

C10H18O2 — CID 70561189

IUPAC4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=CC(O)CC(C)(C)C1CO
InChIInChI=1S/C10H18O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,8-9,11-12H,5-6H2,1-3H3
InChIKeyVQXWKAAXKXLNPE-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.33
Rot. Bonds1

About 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol

4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol (PubChem CID 70561189) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol
PubChem CID70561189
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=CC(O)CC(C)(C)C1CO
InChIInChI=1S/C10H18O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,8-9,11-12H,5-6H2,1-3H3
InChIKeyVQXWKAAXKXLNPE-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol (CID 70561189) is 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol is CC1=CC(O)CC(C)(C)C1CO.
What is the InChIKey of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol?
The InChIKey is VQXWKAAXKXLNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,8-9,11-12H,5-6H2,1-3H3.
What are the key properties of 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol?
4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol has a molecular weight of 170.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 70561189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).