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

C17H28O4 — CID 172565501

IUPAC(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1CCC(C(C)(C)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C17H28O4/c1-16(2,3)12-6-8-13(9-7-12)17(4,5)21-15(20)11-10-14(18)19/h10-13H,6-9H2,1-5H3,(H,18,19)/b11-10+
InChIKeyFTJSCZCBJJBEMQ-ZHACJKMWSA-N
MW296.41 g/mol
LogP3.80
Rot. Bonds4

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

(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid (PubChem CID 172565501) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
PubChem CID172565501
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)C1CCC(C(C)(C)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C17H28O4/c1-16(2,3)12-6-8-13(9-7-12)17(4,5)21-15(20)11-10-14(18)19/h10-13H,6-9H2,1-5H3,(H,18,19)/b11-10+
InChIKeyFTJSCZCBJJBEMQ-ZHACJKMWSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid (CID 172565501) is (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid is CC(C)(C)C1CCC(C(C)(C)OC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid?
The InChIKey is FTJSCZCBJJBEMQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H28O4/c1-16(2,3)12-6-8-13(9-7-12)17(4,5)21-15(20)11-10-14(18)19/h10-13H,6-9H2,1-5H3,(H,18,19)/b11-10+.
What are the key properties of (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).