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

C14H22O5 — CID 150892803

IUPAC(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1(OC(=O)/C=C/C(=O)O)CCC(O)CC1
InChIInChI=1S/C14H22O5/c1-13(2,3)14(8-6-10(15)7-9-14)19-12(18)5-4-11(16)17/h4-5,10,15H,6-9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyKYJCJHZOACZFCP-SNAWJCMRSA-N
MW270.32 g/mol
LogP1.89
Rot. Bonds3

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

(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid (PubChem CID 150892803) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
PubChem CID150892803
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1(OC(=O)/C=C/C(=O)O)CCC(O)CC1
InChIInChI=1S/C14H22O5/c1-13(2,3)14(8-6-10(15)7-9-14)19-12(18)5-4-11(16)17/h4-5,10,15H,6-9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyKYJCJHZOACZFCP-SNAWJCMRSA-N
XLogP1.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
CID 172565423
(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
CID 139640290
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
(1-tert-butyl-4-hydroxycyclohexyl)carbamic acid
CID 66607987
(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid
CID 67502750
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid (CID 150892803) is (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid is CC(C)(C)C1(OC(=O)/C=C/C(=O)O)CCC(O)CC1.
What is the InChIKey of (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is KYJCJHZOACZFCP-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22O5/c1-13(2,3)14(8-6-10(15)7-9-14)19-12(18)5-4-11(16)17/h4-5,10,15H,6-9H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 270.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 150892803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).