ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate

C15H26O2 — CID 23254923

IUPACethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate
SMILESC=C1C[C@@H](C(C)(C)C)CC[C@H]1CC(=O)OCC
InChIInChI=1S/C15H26O2/c1-6-17-14(16)10-12-7-8-13(9-11(12)2)15(3,4)5/h12-13H,2,6-10H2,1,3-5H3/t12-,13-/m0/s1
InChIKeyMTPNIUZGJUIMQG-STQMWFEESA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds3

About ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate

ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate (PubChem CID 23254923) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate
PubChem CID23254923
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate
SMILESC=C1C[C@@H](C(C)(C)C)CC[C@H]1CC(=O)OCC
InChIInChI=1S/C15H26O2/c1-6-17-14(16)10-12-7-8-13(9-11(12)2)15(3,4)5/h12-13H,2,6-10H2,1,3-5H3/t12-,13-/m0/s1
InChIKeyMTPNIUZGJUIMQG-STQMWFEESA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate (CID 23254923) is ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate is C=C1C[C@@H](C(C)(C)C)CC[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate?
The InChIKey is MTPNIUZGJUIMQG-STQMWFEESA-N. The full InChI is InChI=1S/C15H26O2/c1-6-17-14(16)10-12-7-8-13(9-11(12)2)15(3,4)5/h12-13H,2,6-10H2,1,3-5H3/t12-,13-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate?
ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S)-4-tert-butyl-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 23254923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).