(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid

C18H30O4 — CID 172565502

IUPAC(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCCCCC1CCC(C(C)(CC)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C18H30O4/c1-4-6-7-14-8-10-15(11-9-14)18(3,5-2)22-17(21)13-12-16(19)20/h12-15H,4-11H2,1-3H3,(H,19,20)/b13-12+
InChIKeyRBFYTAJWUHUGAR-OUKQBFOZSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds8

About (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid

(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid (PubChem CID 172565502) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
PubChem CID172565502
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCCCCC1CCC(C(C)(CC)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C18H30O4/c1-4-6-7-14-8-10-15(11-9-14)18(3,5-2)22-17(21)13-12-16(19)20/h12-15H,4-11H2,1-3H3,(H,19,20)/b13-12+
InChIKeyRBFYTAJWUHUGAR-OUKQBFOZSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
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-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
CID 172565548
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565484
(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565413
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565494
(E)-3-(4-butylcyclohexyl)prop-2-enoic acid
CID 156501265
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
3-(4-pentylcyclohexyl)prop-2-enoic acid
CID 54567282
2-[(4-butylcyclohexanecarbonyl)amino]-2-cyclopropylpropanoic acid
CID 43341292
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
CID 172565423

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid (CID 172565502) is (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid is CCCCC1CCC(C(C)(CC)OC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid?
The InChIKey is RBFYTAJWUHUGAR-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-6-7-14-8-10-15(11-9-14)18(3,5-2)22-17(21)13-12-16(19)20/h12-15H,4-11H2,1-3H3,(H,19,20)/b13-12+.
What are the key properties of (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).