methyl 2-(4-tert-butylcyclohexylidene)acetate

C13H22O2 — CID 10750958

IUPACmethyl 2-(4-tert-butylcyclohexylidene)acetate
SMILESCOC(=O)C=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H22O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h9,11H,5-8H2,1-4H3/b10-9-
InChIKeyNQNXNOABYCBNGX-KTKRTIGZSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds1

About methyl 2-(4-tert-butylcyclohexylidene)acetate

methyl 2-(4-tert-butylcyclohexylidene)acetate (PubChem CID 10750958) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 2-(4-tert-butylcyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylcyclohexylidene)acetate
PubChem CID10750958
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 2-(4-tert-butylcyclohexylidene)acetate
SMILESCOC(=O)C=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H22O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h9,11H,5-8H2,1-4H3/b10-9-
InChIKeyNQNXNOABYCBNGX-KTKRTIGZSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylcyclohexylidene)acetate?
The IUPAC name of methyl 2-(4-tert-butylcyclohexylidene)acetate (CID 10750958) is methyl 2-(4-tert-butylcyclohexylidene)acetate.
What is the SMILES notation for methyl 2-(4-tert-butylcyclohexylidene)acetate?
The canonical SMILES for methyl 2-(4-tert-butylcyclohexylidene)acetate is COC(=O)C=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-(4-tert-butylcyclohexylidene)acetate?
The InChIKey is NQNXNOABYCBNGX-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h9,11H,5-8H2,1-4H3/b10-9-.
What are the key properties of methyl 2-(4-tert-butylcyclohexylidene)acetate?
methyl 2-(4-tert-butylcyclohexylidene)acetate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylcyclohexylidene)acetate is sourced from PubChem (CID 10750958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).