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

C17H28O4 — CID 172565478

IUPAC(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
SMILESCCCC1CCC(CCCCOC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C17H28O4/c1-2-5-14-7-9-15(10-8-14)6-3-4-13-21-17(20)12-11-16(18)19/h11-12,14-15H,2-10,13H2,1H3,(H,18,19)/b12-11+
InChIKeyZAAVPDITATYOIS-VAWYXSNFSA-N
MW296.41 g/mol
LogP3.95
Rot. Bonds9

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

(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid (PubChem CID 172565478) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
PubChem CID172565478
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
SMILESCCCC1CCC(CCCCOC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C17H28O4/c1-2-5-14-7-9-15(10-8-14)6-3-4-13-21-17(20)12-11-16(18)19/h11-12,14-15H,2-10,13H2,1H3,(H,18,19)/b12-11+
InChIKeyZAAVPDITATYOIS-VAWYXSNFSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid (CID 172565478) is (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid is CCCC1CCC(CCCCOC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid?
The InChIKey is ZAAVPDITATYOIS-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-5-14-7-9-15(10-8-14)6-3-4-13-21-17(20)12-11-16(18)19/h11-12,14-15H,2-10,13H2,1H3,(H,18,19)/b12-11+.
What are the key properties of (E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid?
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.95, 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-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid is sourced from PubChem (CID 172565478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).