ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate

C22H34O3 — CID 150842881

IUPACethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
SMILESCCCCCCCCc1ccc(OC2CCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-8-9-10-18-11-14-20(15-12-18)25-21-16-13-19(17-21)22(23)24-4-2/h11-12,14-15,19,21H,3-10,13,16-17H2,1-2H3
InChIKeyKOJIYSBZLTWQAY-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.70
Rot. Bonds11

About ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate

ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate (PubChem CID 150842881) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
PubChem CID150842881
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Nameethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
SMILESCCCCCCCCc1ccc(OC2CCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-8-9-10-18-11-14-20(15-12-18)25-21-16-13-19(17-21)22(23)24-4-2/h11-12,14-15,19,21H,3-10,13,16-17H2,1-2H3
InChIKeyKOJIYSBZLTWQAY-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
CID 23271959
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
CID 159386596
CID 159386596
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
ethyl 4-octylbenzoate
CID 19591720
1-[(1R,3R)-3-methylcyclopentyl]oxy-4-propylbenzene
CID 178142508

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate (CID 150842881) is ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate is CCCCCCCCc1ccc(OC2CCC(C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate?
The InChIKey is KOJIYSBZLTWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-3-5-6-7-8-9-10-18-11-14-20(15-12-18)25-21-16-13-19(17-21)22(23)24-4-2/h11-12,14-15,19,21H,3-10,13,16-17H2,1-2H3.
What are the key properties of ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate?
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 150842881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).