6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate

C26H40O3 — CID 21036152

IUPAC6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C26H40O3/c1-3-5-8-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-20-9-6-7-10-21-29-26(27)4-2/h4,16-19,22-23H,2-3,5-15,20-21H2,1H3
InChIKeyWISIFBJFVYNFHM-UHFFFAOYSA-N
MW400.60 g/mol
LogP7.21
Rot. Bonds14

About 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate (PubChem CID 21036152) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
PubChem CID21036152
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C26H40O3/c1-3-5-8-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-20-9-6-7-10-21-29-26(27)4-2/h4,16-19,22-23H,2-3,5-15,20-21H2,1H3
InChIKeyWISIFBJFVYNFHM-UHFFFAOYSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate (CID 21036152) is 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate?
The InChIKey is WISIFBJFVYNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-3-5-8-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-20-9-6-7-10-21-29-26(27)4-2/h4,16-19,22-23H,2-3,5-15,20-21H2,1H3.
What are the key properties of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate?
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate has a molecular weight of 400.60 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 21036152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).