[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate

C11H18O3 — CID 25066643

IUPAC[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate
SMILESCC1=CCC(C(C)(C)O)CC1OC=O
InChIInChI=1S/C11H18O3/c1-8-4-5-9(11(2,3)13)6-10(8)14-7-12/h4,7,9-10,13H,5-6H2,1-3H3
InChIKeyVMMLHOOTMCJRIT-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds3

About [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate

[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate (PubChem CID 25066643) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate.

Molecular Properties

Compound Name[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate
PubChem CID25066643
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate
SMILESCC1=CCC(C(C)(C)O)CC1OC=O
InChIInChI=1S/C11H18O3/c1-8-4-5-9(11(2,3)13)6-10(8)14-7-12/h4,7,9-10,13H,5-6H2,1-3H3
InChIKeyVMMLHOOTMCJRIT-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate?
The IUPAC name of [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate (CID 25066643) is [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate.
What is the SMILES notation for [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate?
The canonical SMILES for [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate is CC1=CCC(C(C)(C)O)CC1OC=O.
What is the InChIKey of [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate?
The InChIKey is VMMLHOOTMCJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-4-5-9(11(2,3)13)6-10(8)14-7-12/h4,7,9-10,13H,5-6H2,1-3H3.
What are the key properties of [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate?
[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] formate is sourced from PubChem (CID 25066643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).