2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate

C20H30O3 — CID 23271959

IUPAC2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
SMILESCCCCCc1ccc(OCCOC(=O)C2CCCCC2)cc1
InChIInChI=1S/C20H30O3/c1-2-3-5-8-17-11-13-19(14-12-17)22-15-16-23-20(21)18-9-6-4-7-10-18/h11-14,18H,2-10,15-16H2,1H3
InChIKeyUYOQARCQVAAEOY-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.92
Rot. Bonds9

About 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate

2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate (PubChem CID 23271959) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
PubChem CID23271959
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
SMILESCCCCCc1ccc(OCCOC(=O)C2CCCCC2)cc1
InChIInChI=1S/C20H30O3/c1-2-3-5-8-17-11-13-19(14-12-17)22-15-16-23-20(21)18-9-6-4-7-10-18/h11-14,18H,2-10,15-16H2,1H3
InChIKeyUYOQARCQVAAEOY-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-1-cyclohexylethanone
CID 71053379
2-(4-butylphenoxy)-1-cyclopentylethanone
CID 104752178
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
nonyl cyclopentanecarboxylate
CID 575427
1-hexoxy-4-pentylbenzene
CID 54277450
cyclopentyl-(4-pentylphenyl)methanone
CID 146007805
ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate
CID 89297312
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate?
The IUPAC name of 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate (CID 23271959) is 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate is CCCCCc1ccc(OCCOC(=O)C2CCCCC2)cc1.
What is the InChIKey of 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate?
The InChIKey is UYOQARCQVAAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-5-8-17-11-13-19(14-12-17)22-15-16-23-20(21)18-9-6-4-7-10-18/h11-14,18H,2-10,15-16H2,1H3.
What are the key properties of 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate?
2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate is sourced from PubChem (CID 23271959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).