tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate

C15H26O3 — CID 72796467

IUPACtert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate
SMILESCC(C)CCC1CCOC1=CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-11(2)6-7-12-8-9-17-13(12)10-14(16)18-15(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyAGHYPWJYQQYUGF-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate

tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate (PubChem CID 72796467) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate
PubChem CID72796467
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate
SMILESCC(C)CCC1CCOC1=CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-11(2)6-7-12-8-9-17-13(12)10-14(16)18-15(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyAGHYPWJYQQYUGF-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]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 tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate?
The IUPAC name of tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate (CID 72796467) is tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate is CC(C)CCC1CCOC1=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate?
The InChIKey is AGHYPWJYQQYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(2)6-7-12-8-9-17-13(12)10-14(16)18-15(3,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate?
tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate has a molecular weight of 254.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate is sourced from PubChem (CID 72796467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).