(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid

C19H32O4 — CID 172565548

IUPAC(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
SMILESCCCCC(C)(OC(=O)/C=C/C(=O)O)C1CCC(CCC)CC1
InChIInChI=1S/C19H32O4/c1-4-6-14-19(3,23-18(22)13-12-17(20)21)16-10-8-15(7-5-2)9-11-16/h12-13,15-16H,4-11,14H2,1-3H3,(H,20,21)/b13-12+
InChIKeyXWGRTEUQGZEZOY-OUKQBFOZSA-N
MW324.46 g/mol
LogP4.73
Rot. Bonds9

About (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid

(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid (PubChem CID 172565548) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
PubChem CID172565548
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
SMILESCCCCC(C)(OC(=O)/C=C/C(=O)O)C1CCC(CCC)CC1
InChIInChI=1S/C19H32O4/c1-4-6-14-19(3,23-18(22)13-12-17(20)21)16-10-8-15(7-5-2)9-11-16/h12-13,15-16H,4-11,14H2,1-3H3,(H,20,21)/b13-12+
InChIKeyXWGRTEUQGZEZOY-OUKQBFOZSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.73
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 (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid (CID 172565548) is (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid is CCCCC(C)(OC(=O)/C=C/C(=O)O)C1CCC(CCC)CC1.
What is the InChIKey of (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid?
The InChIKey is XWGRTEUQGZEZOY-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-14-19(3,23-18(22)13-12-17(20)21)16-10-8-15(7-5-2)9-11-16/h12-13,15-16H,4-11,14H2,1-3H3,(H,20,21)/b13-12+.
What are the key properties of (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid?
(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid is sourced from PubChem (CID 172565548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).