2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid

C15H26O4 — CID 89048992

IUPAC2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid
SMILESCCC(C(C)C)C(CC)(C(=O)O)C(C(=O)O)=C(C)C
InChIInChI=1S/C15H26O4/c1-7-11(9(3)4)15(8-2,14(18)19)12(10(5)6)13(16)17/h9,11H,7-8H2,1-6H3,(H,16,17)(H,18,19)
InChIKeyVSBZJXJQBZFMAK-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.57
Rot. Bonds7

About 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid

2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid (PubChem CID 89048992) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid
PubChem CID89048992
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid
SMILESCCC(C(C)C)C(CC)(C(=O)O)C(C(=O)O)=C(C)C
InChIInChI=1S/C15H26O4/c1-7-11(9(3)4)15(8-2,14(18)19)12(10(5)6)13(16)17/h9,11H,7-8H2,1-6H3,(H,16,17)(H,18,19)
InChIKeyVSBZJXJQBZFMAK-UHFFFAOYSA-N
XLogP3.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid?
The IUPAC name of 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid (CID 89048992) is 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid.
What is the SMILES notation for 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid?
The canonical SMILES for 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid is CCC(C(C)C)C(CC)(C(=O)O)C(C(=O)O)=C(C)C.
What is the InChIKey of 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid?
The InChIKey is VSBZJXJQBZFMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-11(9(3)4)15(8-2,14(18)19)12(10(5)6)13(16)17/h9,11H,7-8H2,1-6H3,(H,16,17)(H,18,19).
What are the key properties of 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid?
2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid has a molecular weight of 270.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methylpentan-3-yl)-3-propan-2-ylidenebutanedioic acid is sourced from PubChem (CID 89048992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).