2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid

C16H26O4 — CID 70869487

IUPAC2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
SMILESCCCCC=C(C(=O)O)C(CC)(C(=O)O)C1CCCC1
InChIInChI=1S/C16H26O4/c1-3-5-6-11-13(14(17)18)16(4-2,15(19)20)12-9-7-8-10-12/h11-12H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRYGZCIWVRWSOGI-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.86
Rot. Bonds8

About 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid

2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid (PubChem CID 70869487) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
PubChem CID70869487
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
SMILESCCCCC=C(C(=O)O)C(CC)(C(=O)O)C1CCCC1
InChIInChI=1S/C16H26O4/c1-3-5-6-11-13(14(17)18)16(4-2,15(19)20)12-9-7-8-10-12/h11-12H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRYGZCIWVRWSOGI-UHFFFAOYSA-N
XLogP3.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid?
The IUPAC name of 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid (CID 70869487) is 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid.
What is the SMILES notation for 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid?
The canonical SMILES for 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid is CCCCC=C(C(=O)O)C(CC)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid?
The InChIKey is RYGZCIWVRWSOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-6-11-13(14(17)18)16(4-2,15(19)20)12-9-7-8-10-12/h11-12H,3-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid?
2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid has a molecular weight of 282.38 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid is sourced from PubChem (CID 70869487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).