tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate

C15H26O2 — CID 134964249

IUPACtert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1(C(=O)OC(C)(C)C)CCC(C)CC1
InChIInChI=1S/C15H26O2/c1-11(2)15(9-7-12(3)8-10-15)13(16)17-14(4,5)6/h12H,1,7-10H2,2-6H3
InChIKeyMAILCNPZIYPKHZ-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate

tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate (PubChem CID 134964249) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate
PubChem CID134964249
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nametert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1(C(=O)OC(C)(C)C)CCC(C)CC1
InChIInChI=1S/C15H26O2/c1-11(2)15(9-7-12(3)8-10-15)13(16)17-14(4,5)6/h12H,1,7-10H2,2-6H3
InChIKeyMAILCNPZIYPKHZ-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
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 tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate (CID 134964249) is tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate is C=C(C)C1(C(=O)OC(C)(C)C)CCC(C)CC1.
What is the InChIKey of tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate?
The InChIKey is MAILCNPZIYPKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)15(9-7-12(3)8-10-15)13(16)17-14(4,5)6/h12H,1,7-10H2,2-6H3.
What are the key properties of tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate?
tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 134964249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).