(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid

C18H20O5 — CID 158068422

IUPAC(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESCc1ccc(C(OC(=O)/C=C/C(=O)O)C(=O)C2CCCC2)cc1
InChIInChI=1S/C18H20O5/c1-12-6-8-14(9-7-12)18(17(22)13-4-2-3-5-13)23-16(21)11-10-15(19)20/h6-11,13,18H,2-5H2,1H3,(H,19,20)/b11-10+
InChIKeyFLNCQXLKISJXLU-ZHACJKMWSA-N
MW316.35 g/mol
LogP2.98
Rot. Bonds6

About (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid (PubChem CID 158068422) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
PubChem CID158068422
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESCc1ccc(C(OC(=O)/C=C/C(=O)O)C(=O)C2CCCC2)cc1
InChIInChI=1S/C18H20O5/c1-12-6-8-14(9-7-12)18(17(22)13-4-2-3-5-13)23-16(21)11-10-15(19)20/h6-11,13,18H,2-5H2,1H3,(H,19,20)/b11-10+
InChIKeyFLNCQXLKISJXLU-ZHACJKMWSA-N
XLogP2.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate
CID 141044789
(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine
CID 70591601
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7783066
(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 159082412
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid
CID 159795832
N-[(S)-(4-methylphenyl)-phenylmethyl]cyclopentanecarboxamide
CID 8798133
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
(E)-but-2-enedioic acid;cyclopentanecarboxylic acid
CID 172845770
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
CID 116940805
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
N-[1-(4-methylphenyl)propyl]cyclopentanecarboxamide
CID 6469111

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid (CID 158068422) is (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid is Cc1ccc(C(OC(=O)/C=C/C(=O)O)C(=O)C2CCCC2)cc1.
What is the InChIKey of (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
The InChIKey is FLNCQXLKISJXLU-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20O5/c1-12-6-8-14(9-7-12)18(17(22)13-4-2-3-5-13)23-16(21)11-10-15(19)20/h6-11,13,18H,2-5H2,1H3,(H,19,20)/b11-10+.
What are the key properties of (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158068422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).