3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid

C15H26O4 — CID 89048832

IUPAC3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid
SMILESCCOC(=O)C(CC)(CC(C)C)C(C(=O)O)=C(C)C
InChIInChI=1S/C15H26O4/c1-7-15(9-10(3)4,14(18)19-8-2)12(11(5)6)13(16)17/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyBQNVTEGLFVYQAU-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.41
Rot. Bonds7

About 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid

3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid (PubChem CID 89048832) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid
PubChem CID89048832
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid
SMILESCCOC(=O)C(CC)(CC(C)C)C(C(=O)O)=C(C)C
InChIInChI=1S/C15H26O4/c1-7-15(9-10(3)4,14(18)19-8-2)12(11(5)6)13(16)17/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyBQNVTEGLFVYQAU-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid (CID 89048832) is 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid is CCOC(=O)C(CC)(CC(C)C)C(C(=O)O)=C(C)C.
What is the InChIKey of 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid?
The InChIKey is BQNVTEGLFVYQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-15(9-10(3)4,14(18)19-8-2)12(11(5)6)13(16)17/h10H,7-9H2,1-6H3,(H,16,17).
What are the key properties of 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid?
3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-ethyl-5-methyl-2-propan-2-ylidenehexanoic acid is sourced from PubChem (CID 89048832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).