[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate

C26H32O6 — CID 23516353

IUPAC[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate
SMILESCCC1CCC(COc2ccc(OC(=O)c3ccc(OCCOC(C)=O)cc3)cc2)CC1
InChIInChI=1S/C26H32O6/c1-3-20-4-6-21(7-5-20)18-31-24-12-14-25(15-13-24)32-26(28)22-8-10-23(11-9-22)30-17-16-29-19(2)27/h8-15,20-21H,3-7,16-18H2,1-2H3
InChIKeyTXOIPPDIEFCKQA-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.44
Rot. Bonds10

About [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate

[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate (PubChem CID 23516353) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate.

Molecular Properties

Compound Name[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate
PubChem CID23516353
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate
SMILESCCC1CCC(COc2ccc(OC(=O)c3ccc(OCCOC(C)=O)cc3)cc2)CC1
InChIInChI=1S/C26H32O6/c1-3-20-4-6-21(7-5-20)18-31-24-12-14-25(15-13-24)32-26(28)22-8-10-23(11-9-22)30-17-16-29-19(2)27/h8-15,20-21H,3-7,16-18H2,1-2H3
InChIKeyTXOIPPDIEFCKQA-UHFFFAOYSA-N
XLogP5.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54127263
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
(4-hydroxyphenyl) 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 89467653
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89417628
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate?
The IUPAC name of [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate (CID 23516353) is [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate.
What is the SMILES notation for [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate?
The canonical SMILES for [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate is CCC1CCC(COc2ccc(OC(=O)c3ccc(OCCOC(C)=O)cc3)cc2)CC1.
What is the InChIKey of [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate?
The InChIKey is TXOIPPDIEFCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-3-20-4-6-21(7-5-20)18-31-24-12-14-25(15-13-24)32-26(28)22-8-10-23(11-9-22)30-17-16-29-19(2)27/h8-15,20-21H,3-7,16-18H2,1-2H3.
What are the key properties of [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate?
[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate has a molecular weight of 440.54 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate is sourced from PubChem (CID 23516353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).