2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate

C17H32O4 — CID 175555945

IUPAC2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate
SMILESC=C(CCOCCOCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32O4/c1-5-8-9-16(6-2)14-21-17(18)15(4)10-11-20-13-12-19-7-3/h16H,4-14H2,1-3H3
InChIKeyLABDLERVNTUEAF-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.75
Rot. Bonds14

About 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate

2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate (PubChem CID 175555945) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate
PubChem CID175555945
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate
SMILESC=C(CCOCCOCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32O4/c1-5-8-9-16(6-2)14-21-17(18)15(4)10-11-20-13-12-19-7-3/h16H,4-14H2,1-3H3
InChIKeyLABDLERVNTUEAF-UHFFFAOYSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate 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-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate?
The IUPAC name of 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate (CID 175555945) is 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate.
What is the SMILES notation for 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate?
The canonical SMILES for 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate is C=C(CCOCCOCC)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate?
The InChIKey is LABDLERVNTUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-8-9-16(6-2)14-21-17(18)15(4)10-11-20-13-12-19-7-3/h16H,4-14H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate?
2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate has a molecular weight of 300.44 g/mol, XLogP of 3.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-(2-ethoxyethoxy)-2-methylidenebutanoate is sourced from PubChem (CID 175555945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).