hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate

C20H30O5 — CID 70405033

IUPAChexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
SMILESCCCCCCOC(=O)OC1CCC(O)(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H30O5/c1-3-4-5-6-15-24-19(21)25-18-11-13-20(22,14-12-18)16-7-9-17(23-2)10-8-16/h7-10,18,22H,3-6,11-15H2,1-2H3
InChIKeyJGYQGYZCALCUHZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.56
Rot. Bonds8

About hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate

hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate (PubChem CID 70405033) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate.

Molecular Properties

Compound Namehexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
PubChem CID70405033
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namehexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
SMILESCCCCCCOC(=O)OC1CCC(O)(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H30O5/c1-3-4-5-6-15-24-19(21)25-18-11-13-20(22,14-12-18)16-7-9-17(23-2)10-8-16/h7-10,18,22H,3-6,11-15H2,1-2H3
InChIKeyJGYQGYZCALCUHZ-UHFFFAOYSA-N
XLogP4.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.56
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

heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 173400227
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] butyl carbonate
CID 173400109
[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate
CID 70403902
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
CID 173400108
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
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
[4-hydroxy-4-(4-propylphenyl)cyclohexyl] propyl carbonate
CID 173400083
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707

Frequently Asked Questions

What is the IUPAC name of hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
The IUPAC name of hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate (CID 70405033) is hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate.
What is the SMILES notation for hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
The canonical SMILES for hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate is CCCCCCOC(=O)OC1CCC(O)(c2ccc(OC)cc2)CC1.
What is the InChIKey of hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
The InChIKey is JGYQGYZCALCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-4-5-6-15-24-19(21)25-18-11-13-20(22,14-12-18)16-7-9-17(23-2)10-8-16/h7-10,18,22H,3-6,11-15H2,1-2H3.
What are the key properties of hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate has a molecular weight of 350.46 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate is sourced from PubChem (CID 70405033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).