(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid

C20H32O4 — CID 172565499

IUPAC(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
SMILESCCCC(C)C1CCC(C2(OC(=O)/C=C/C(=O)O)CCCC2)CC1
InChIInChI=1S/C20H32O4/c1-3-6-15(2)16-7-9-17(10-8-16)20(13-4-5-14-20)24-19(23)12-11-18(21)22/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,21,22)/b12-11+
InChIKeyHWPNJSUONSQRCC-VAWYXSNFSA-N
MW336.47 g/mol
LogP4.73
Rot. Bonds7

About (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid

(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid (PubChem CID 172565499) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
PubChem CID172565499
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
SMILESCCCC(C)C1CCC(C2(OC(=O)/C=C/C(=O)O)CCCC2)CC1
InChIInChI=1S/C20H32O4/c1-3-6-15(2)16-7-9-17(10-8-16)20(13-4-5-14-20)24-19(23)12-11-18(21)22/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,21,22)/b12-11+
InChIKeyHWPNJSUONSQRCC-VAWYXSNFSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.73
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-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
CID 172565423
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
(1-cyclohexylcyclohexyl) (2R)-2-fluoropentanoate
CID 158761805
(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate
CID 72611564
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
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-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565421
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565490

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid (CID 172565499) is (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid is CCCC(C)C1CCC(C2(OC(=O)/C=C/C(=O)O)CCCC2)CC1.
What is the InChIKey of (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid?
The InChIKey is HWPNJSUONSQRCC-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-6-15(2)16-7-9-17(10-8-16)20(13-4-5-14-20)24-19(23)12-11-18(21)22/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,21,22)/b12-11+.
What are the key properties of (E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid?
(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.73, 7 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-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid is sourced from PubChem (CID 172565499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).