[1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate

C14H22O3 — CID 142763231

IUPAC[1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate
SMILESC#CC1(O)CCC(CC(C)(C)OC(C)=O)CC1
InChIInChI=1S/C14H22O3/c1-5-14(16)8-6-12(7-9-14)10-13(3,4)17-11(2)15/h1,12,16H,6-10H2,2-4H3
InChIKeyDTSGXGKBYOIMEP-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.27
Rot. Bonds3

About [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate

[1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate (PubChem CID 142763231) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate
PubChem CID142763231
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate
SMILESC#CC1(O)CCC(CC(C)(C)OC(C)=O)CC1
InChIInChI=1S/C14H22O3/c1-5-14(16)8-6-12(7-9-14)10-13(3,4)17-11(2)15/h1,12,16H,6-10H2,2-4H3
InChIKeyDTSGXGKBYOIMEP-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828
(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
CID 149076499
1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 18364504
(2-methyl-1-piperidin-4-ylpropan-2-yl) carbamate;hydrochloride
CID 174531197
1-ethynylcyclohexane-1,4-diol
CID 45079337
[2-methyl-1-[(1R,3R,4R)-3-methyl-4-(oxan-2-yloxy)cyclopentyl]propan-2-yl] acetate
CID 163849586
(4-tert-butyl-1-ethynylcyclohexyl) acetate
CID 10987851
[1-[(3R)-1-acetylpiperidin-3-yl]-2-methylpropan-2-yl] carbamate
CID 175269428
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
[1-(3-aminocyclopentyl)-2-methylpropan-2-yl] carbamate;hydrochloride
CID 174615976
tert-butyl acetate;cyclopropanamine
CID 174763638
tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906089

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate (CID 142763231) is [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate is C#CC1(O)CCC(CC(C)(C)OC(C)=O)CC1.
What is the InChIKey of [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate?
The InChIKey is DTSGXGKBYOIMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-14(16)8-6-12(7-9-14)10-13(3,4)17-11(2)15/h1,12,16H,6-10H2,2-4H3.
What are the key properties of [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate?
[1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate has a molecular weight of 238.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethynyl-4-hydroxycyclohexyl)-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 142763231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).