(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid

C13H20O4 — CID 70275368

IUPAC(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
SMILESCCC(C)C1(OC(=O)/C=C/C(=O)O)CCCC1
InChIInChI=1S/C13H20O4/c1-3-10(2)13(8-4-5-9-13)17-12(16)7-6-11(14)15/h6-7,10H,3-5,8-9H2,1-2H3,(H,14,15)/b7-6+
InChIKeyCINKINUMNJYCLA-VOTSOKGWSA-N
MW240.30 g/mol
LogP2.53
Rot. Bonds5

About (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid

(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid (PubChem CID 70275368) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
PubChem CID70275368
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
SMILESCCC(C)C1(OC(=O)/C=C/C(=O)O)CCCC1
InChIInChI=1S/C13H20O4/c1-3-10(2)13(8-4-5-9-13)17-12(16)7-6-11(14)15/h6-7,10H,3-5,8-9H2,1-2H3,(H,14,15)/b7-6+
InChIKeyCINKINUMNJYCLA-VOTSOKGWSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.53
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

4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
CID 172565499
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
CID 69404467
(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid
CID 139640297
(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 155254575
1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid
CID 70278404
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid (CID 70275368) is (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid is CCC(C)C1(OC(=O)/C=C/C(=O)O)CCCC1.
What is the InChIKey of (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is CINKINUMNJYCLA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-10(2)13(8-4-5-9-13)17-12(16)7-6-11(14)15/h6-7,10H,3-5,8-9H2,1-2H3,(H,14,15)/b7-6+.
What are the key properties of (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70275368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).