1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate

C18H28O2 — CID 102035904

IUPAC1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate
SMILESC#CC(OC(=O)C(C)(C)C)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H28O2/c1-8-15(20-16(19)18(5,6)7)13-9-11-14(12-10-13)17(2,3)4/h1,9,14-15H,10-12H2,2-7H3
InChIKeyJAXXGMQKZZKLSE-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.35
Rot. Bonds2

About 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate

1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102035904) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate
PubChem CID102035904
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate
SMILESC#CC(OC(=O)C(C)(C)C)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H28O2/c1-8-15(20-16(19)18(5,6)7)13-9-11-14(12-10-13)17(2,3)4/h1,9,14-15H,10-12H2,2-7H3
InChIKeyJAXXGMQKZZKLSE-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate (CID 102035904) is 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate is C#CC(OC(=O)C(C)(C)C)C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is JAXXGMQKZZKLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-8-15(20-16(19)18(5,6)7)13-9-11-14(12-10-13)17(2,3)4/h1,9,14-15H,10-12H2,2-7H3.
What are the key properties of 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate?
1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 276.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexen-1-yl)prop-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102035904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).