(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid

C16H26O4 — CID 57229221

IUPAC(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid
SMILESCC[C@@](CC(C)C)(C(=O)O)C(C(=O)O)=C1CCCCC1
InChIInChI=1S/C16H26O4/c1-4-16(15(19)20,10-11(2)3)13(14(17)18)12-8-6-5-7-9-12/h11H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m0/s1
InChIKeySFJBIYZYBXGYGN-INIZCTEOSA-N
MW282.38 g/mol
LogP3.86
Rot. Bonds6

About (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid

(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid (PubChem CID 57229221) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid
PubChem CID57229221
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid
SMILESCC[C@@](CC(C)C)(C(=O)O)C(C(=O)O)=C1CCCCC1
InChIInChI=1S/C16H26O4/c1-4-16(15(19)20,10-11(2)3)13(14(17)18)12-8-6-5-7-9-12/h11H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m0/s1
InChIKeySFJBIYZYBXGYGN-INIZCTEOSA-N
XLogP3.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid?
The IUPAC name of (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid (CID 57229221) is (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid.
What is the SMILES notation for (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid?
The canonical SMILES for (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid is CC[C@@](CC(C)C)(C(=O)O)C(C(=O)O)=C1CCCCC1.
What is the InChIKey of (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid?
The InChIKey is SFJBIYZYBXGYGN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-16(15(19)20,10-11(2)3)13(14(17)18)12-8-6-5-7-9-12/h11H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid?
(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid has a molecular weight of 282.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid is sourced from PubChem (CID 57229221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).