(4-tert-butyl-1-ethynylcyclohexyl) acetate

C14H22O2 — CID 10987851

IUPAC(4-tert-butyl-1-ethynylcyclohexyl) acetate
SMILESC#CC1(OC(C)=O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H22O2/c1-6-14(16-11(2)15)9-7-12(8-10-14)13(3,4)5/h1,12H,7-10H2,2-5H3
InChIKeyYVKBYFIHGWYBIX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.16
Rot. Bonds1

About (4-tert-butyl-1-ethynylcyclohexyl) acetate

(4-tert-butyl-1-ethynylcyclohexyl) acetate (PubChem CID 10987851) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4-tert-butyl-1-ethynylcyclohexyl) acetate.

Molecular Properties

Compound Name(4-tert-butyl-1-ethynylcyclohexyl) acetate
PubChem CID10987851
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4-tert-butyl-1-ethynylcyclohexyl) acetate
SMILESC#CC1(OC(C)=O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H22O2/c1-6-14(16-11(2)15)9-7-12(8-10-14)13(3,4)5/h1,12H,7-10H2,2-5H3
InChIKeyYVKBYFIHGWYBIX-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-tert-butyl-1-ethynylcyclohexyl) 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

bis(4-tert-butyl-1-methylcyclohexyl) carbonate
CID 135314493
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate
CID 170334458
(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate
CID 24977767
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
CID 79421701
4-tert-butyl-1,1-dichlorocyclohexane
CID 10867528
4-tert-butyl-1,1-dihydroperoxycyclohexane
CID 16750617
1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325609
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
(1-tert-butylcyclopentyl) acetate
CID 58430277
2-[1-(2-aminopropan-2-yl)-4-tert-butylcyclohexyl]acetic acid
CID 66092116

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1-ethynylcyclohexyl) acetate?
The IUPAC name of (4-tert-butyl-1-ethynylcyclohexyl) acetate (CID 10987851) is (4-tert-butyl-1-ethynylcyclohexyl) acetate.
What is the SMILES notation for (4-tert-butyl-1-ethynylcyclohexyl) acetate?
The canonical SMILES for (4-tert-butyl-1-ethynylcyclohexyl) acetate is C#CC1(OC(C)=O)CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butyl-1-ethynylcyclohexyl) acetate?
The InChIKey is YVKBYFIHGWYBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-14(16-11(2)15)9-7-12(8-10-14)13(3,4)5/h1,12H,7-10H2,2-5H3.
What are the key properties of (4-tert-butyl-1-ethynylcyclohexyl) acetate?
(4-tert-butyl-1-ethynylcyclohexyl) acetate has a molecular weight of 222.33 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-ethynylcyclohexyl) acetate is sourced from PubChem (CID 10987851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).