6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate

C30H40O3 — CID 161214482

IUPAC6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C30H40O3/c1-3-30(31)33-23-7-5-4-6-22-32-29-20-14-26(15-21-29)11-10-25-12-18-28(19-13-25)27-16-8-24(2)9-17-27/h3,12-15,18-21,24,27H,1,4-11,16-17,22-23H2,2H3
InChIKeyMGQNXTAJLXADDG-UHFFFAOYSA-N
MW448.65 g/mol
LogP7.43
Rot. Bonds13

About 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate (PubChem CID 161214482) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
PubChem CID161214482
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C30H40O3/c1-3-30(31)33-23-7-5-4-6-22-32-29-20-14-26(15-21-29)11-10-25-12-18-28(19-13-25)27-16-8-24(2)9-17-27/h3,12-15,18-21,24,27H,1,4-11,16-17,22-23H2,2H3
InChIKeyMGQNXTAJLXADDG-UHFFFAOYSA-N
XLogP7.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.43
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

6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
CID 135188765
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate
CID 90874273
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate (CID 161214482) is 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(CCc2ccc(C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is MGQNXTAJLXADDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3/c1-3-30(31)33-23-7-5-4-6-22-32-29-20-14-26(15-21-29)11-10-25-12-18-28(19-13-25)27-16-8-24(2)9-17-27/h3,12-15,18-21,24,27H,1,4-11,16-17,22-23H2,2H3.
What are the key properties of 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 448.65 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 161214482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).