(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid

C14H22O4 — CID 19864028

IUPAC(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1(OC(=O)/C=C/C(=O)O)CCCCC1
InChIInChI=1S/C14H22O4/c1-13(2,3)14(9-5-4-6-10-14)18-12(17)8-7-11(15)16/h7-8H,4-6,9-10H2,1-3H3,(H,15,16)/b8-7+
InChIKeyFPAIUAHQSOPOSG-BQYQJAHWSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds3

About (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid

(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid (PubChem CID 19864028) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
PubChem CID19864028
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1(OC(=O)/C=C/C(=O)O)CCCCC1
InChIInChI=1S/C14H22O4/c1-13(2,3)14(9-5-4-6-10-14)18-12(17)8-7-11(15)16/h7-8H,4-6,9-10H2,1-3H3,(H,15,16)/b8-7+
InChIKeyFPAIUAHQSOPOSG-BQYQJAHWSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.92
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

(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
CID 150892803
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
CID 138968394
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(1-tert-butylcyclopentyl) acetate
CID 58430277
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
[1-[2-(1-prop-2-enoyloxycyclohexyl)propan-2-yl]cyclohexyl] prop-2-enoate
CID 20502006
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
CID 137432473
(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
CID 139640290

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid (CID 19864028) is (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid is CC(C)(C)C1(OC(=O)/C=C/C(=O)O)CCCCC1.
What is the InChIKey of (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is FPAIUAHQSOPOSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O4/c1-13(2,3)14(9-5-4-6-10-14)18-12(17)8-7-11(15)16/h7-8H,4-6,9-10H2,1-3H3,(H,15,16)/b8-7+.
What are the key properties of (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 19864028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).