2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate

C15H26O3 — CID 90364770

IUPAC2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OCC)(C(=O)OC(C)(C)CC)CC1
InChIInChI=1S/C15H26O3/c1-6-14(4,5)18-13(16)15(17-7-2)10-8-12(3)9-11-15/h3,6-11H2,1-2,4-5H3
InChIKeyQYUDQRGXBNOCBD-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.62
Rot. Bonds5

About 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate

2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 90364770) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID90364770
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OCC)(C(=O)OC(C)(C)CC)CC1
InChIInChI=1S/C15H26O3/c1-6-14(4,5)18-13(16)15(17-7-2)10-8-12(3)9-11-15/h3,6-11H2,1-2,4-5H3
InChIKeyQYUDQRGXBNOCBD-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate 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 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate (CID 90364770) is 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(OCC)(C(=O)OC(C)(C)CC)CC1.
What is the InChIKey of 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is QYUDQRGXBNOCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-14(4,5)18-13(16)15(17-7-2)10-8-12(3)9-11-15/h3,6-11H2,1-2,4-5H3.
What are the key properties of 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 90364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).