(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid

C16H24O4 — CID 172565423

IUPAC(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
SMILESCCCC1CCC(C2(OC(=O)/C=C/C(=O)O)CC2)CC1
InChIInChI=1S/C16H24O4/c1-2-3-12-4-6-13(7-5-12)16(10-11-16)20-15(19)9-8-14(17)18/h8-9,12-13H,2-7,10-11H2,1H3,(H,17,18)/b9-8+
InChIKeyBPTTXKKNQSLVLS-CMDGGOBGSA-N
MW280.36 g/mol
LogP3.31
Rot. Bonds6

About (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid

(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid (PubChem CID 172565423) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
PubChem CID172565423
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
SMILESCCCC1CCC(C2(OC(=O)/C=C/C(=O)O)CC2)CC1
InChIInChI=1S/C16H24O4/c1-2-3-12-4-6-13(7-5-12)16(10-11-16)20-15(19)9-8-14(17)18/h8-9,12-13H,2-7,10-11H2,1H3,(H,17,18)/b9-8+
InChIKeyBPTTXKKNQSLVLS-CMDGGOBGSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.31
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

(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
CID 172565499
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565494
(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
CID 172565548
4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
CID 54962888
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
CID 150892803
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565502
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
CID 91371568
4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57180748

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid (CID 172565423) is (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid is CCCC1CCC(C2(OC(=O)/C=C/C(=O)O)CC2)CC1.
What is the InChIKey of (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid?
The InChIKey is BPTTXKKNQSLVLS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-12-4-6-13(7-5-12)16(10-11-16)20-15(19)9-8-14(17)18/h8-9,12-13H,2-7,10-11H2,1H3,(H,17,18)/b9-8+.
What are the key properties of (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid?
(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid has a molecular weight of 280.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid is sourced from PubChem (CID 172565423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).