2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate

C22H34O3 — CID 166645664

IUPAC2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
SMILESCCCCCC1CCC(c2ccc(OCCOC(=O)CC)cc2)CC1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24-16-17-25-22(23)4-2/h12-15,18-19H,3-11,16-17H2,1-2H3
InChIKeyAEGSUCSCKAENQF-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.87
Rot. Bonds10

About 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate

2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate (PubChem CID 166645664) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
PubChem CID166645664
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
SMILESCCCCCC1CCC(c2ccc(OCCOC(=O)CC)cc2)CC1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24-16-17-25-22(23)4-2/h12-15,18-19H,3-11,16-17H2,1-2H3
InChIKeyAEGSUCSCKAENQF-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.87
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

[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate?
The IUPAC name of 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate (CID 166645664) is 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate.
What is the SMILES notation for 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate?
The canonical SMILES for 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate is CCCCCC1CCC(c2ccc(OCCOC(=O)CC)cc2)CC1.
What is the InChIKey of 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate?
The InChIKey is AEGSUCSCKAENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24-16-17-25-22(23)4-2/h12-15,18-19H,3-11,16-17H2,1-2H3.
What are the key properties of 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate?
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate has a molecular weight of 346.51 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate is sourced from PubChem (CID 166645664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).