[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate

C27H36O5 — CID 70403902

IUPAC[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate
SMILESCCCCCCOC(=O)OC1CCC(O)(c2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C27H36O5/c1-3-5-6-7-20-31-26(28)32-25-16-18-27(29,19-17-25)23-12-8-21(9-13-23)22-10-14-24(15-11-22)30-4-2/h8-15,25,29H,3-7,16-20H2,1-2H3
InChIKeyJZJXRGYFXLTDMW-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.62
Rot. Bonds10

About [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate

[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate (PubChem CID 70403902) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate.

Molecular Properties

Compound Name[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate
PubChem CID70403902
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate
SMILESCCCCCCOC(=O)OC1CCC(O)(c2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C27H36O5/c1-3-5-6-7-20-31-26(28)32-25-16-18-27(29,19-17-25)23-12-8-21(9-13-23)22-10-14-24(15-11-22)30-4-2/h8-15,25,29H,3-7,16-20H2,1-2H3
InChIKeyJZJXRGYFXLTDMW-UHFFFAOYSA-N
XLogP6.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] butyl carbonate
CID 173400109
heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 173400227
hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 70405033
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
CID 173400108
[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate
CID 70404236
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate?
The IUPAC name of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate (CID 70403902) is [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate.
What is the SMILES notation for [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate?
The canonical SMILES for [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate is CCCCCCOC(=O)OC1CCC(O)(c2ccc(-c3ccc(OCC)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate?
The InChIKey is JZJXRGYFXLTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5/c1-3-5-6-7-20-31-26(28)32-25-16-18-27(29,19-17-25)23-12-8-21(9-13-23)22-10-14-24(15-11-22)30-4-2/h8-15,25,29H,3-7,16-20H2,1-2H3.
What are the key properties of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate?
[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate has a molecular weight of 440.58 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate is sourced from PubChem (CID 70403902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).