(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate

C16H20O3 — CID 163436985

IUPAC(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
SMILESCCc1ccc(OC(=O)C2CCC(C=O)CC2)cc1
InChIInChI=1S/C16H20O3/c1-2-12-5-9-15(10-6-12)19-16(18)14-7-3-13(11-17)4-8-14/h5-6,9-11,13-14H,2-4,7-8H2,1H3
InChIKeyBQKGHGBQXIHPDF-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.16
Rot. Bonds4

About (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate

(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate (PubChem CID 163436985) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
PubChem CID163436985
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
SMILESCCc1ccc(OC(=O)C2CCC(C=O)CC2)cc1
InChIInChI=1S/C16H20O3/c1-2-12-5-9-15(10-6-12)19-16(18)14-7-3-13(11-17)4-8-14/h5-6,9-11,13-14H,2-4,7-8H2,1H3
InChIKeyBQKGHGBQXIHPDF-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate
CID 145298497
[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate
CID 82532826
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
CID 170864830
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 161280167
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-ethylphenyl) adamantane-2-carboxylate
CID 140653905

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate?
The IUPAC name of (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate (CID 163436985) is (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate?
The canonical SMILES for (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate is CCc1ccc(OC(=O)C2CCC(C=O)CC2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate?
The InChIKey is BQKGHGBQXIHPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-12-5-9-15(10-6-12)19-16(18)14-7-3-13(11-17)4-8-14/h5-6,9-11,13-14H,2-4,7-8H2,1H3.
What are the key properties of (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate?
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 163436985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).