(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid

C19H32O4 — CID 172565494

IUPAC(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCCC1CCC(CC(C)(CCC)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C19H32O4/c1-4-6-15-7-9-16(10-8-15)14-19(3,13-5-2)23-18(22)12-11-17(20)21/h11-12,15-16H,4-10,13-14H2,1-3H3,(H,20,21)/b12-11+
InChIKeyRRBABUDYKAUWDB-VAWYXSNFSA-N
MW324.46 g/mol
LogP4.73
Rot. Bonds9

About (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 172565494) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID172565494
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCCC1CCC(CC(C)(CCC)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C19H32O4/c1-4-6-15-7-9-16(10-8-15)14-19(3,13-5-2)23-18(22)12-11-17(20)21/h11-12,15-16H,4-10,13-14H2,1-3H3,(H,20,21)/b12-11+
InChIKeyRRBABUDYKAUWDB-VAWYXSNFSA-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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Related Compounds

(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565484
(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
CID 172565548
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
CID 172565423
(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565502
4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
CID 54962888
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501
(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565413
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
2-[(2-methylpropan-2-yl)oxy]-4-propylcyclohexane-1-carboxylic acid
CID 114991724
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid (CID 172565494) is (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid is CCCC1CCC(CC(C)(CCC)OC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is RRBABUDYKAUWDB-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-15-7-9-16(10-8-15)14-19(3,13-5-2)23-18(22)12-11-17(20)21/h11-12,15-16H,4-10,13-14H2,1-3H3,(H,20,21)/b12-11+.
What are the key properties of (E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-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-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).