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

C21H32O5 — CID 173400227

IUPACheptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
SMILESCCCCCCCOC(=O)OC1CCC(O)(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-16-25-20(22)26-19-12-14-21(23,15-13-19)17-8-10-18(24-2)11-9-17/h8-11,19,23H,3-7,12-16H2,1-2H3
InChIKeyXXLQVWLUODHKGX-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.95
Rot. Bonds9

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

heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate (PubChem CID 173400227) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate.

Molecular Properties

Compound Nameheptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
PubChem CID173400227
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameheptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
SMILESCCCCCCCOC(=O)OC1CCC(O)(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-16-25-20(22)26-19-12-14-21(23,15-13-19)17-8-10-18(24-2)11-9-17/h8-11,19,23H,3-7,12-16H2,1-2H3
InChIKeyXXLQVWLUODHKGX-UHFFFAOYSA-N
XLogP4.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.95
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

hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 70405033
[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
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
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 heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
The IUPAC name of heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate (CID 173400227) is heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate.
What is the SMILES notation for heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
The canonical SMILES for heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate is CCCCCCCOC(=O)OC1CCC(O)(c2ccc(OC)cc2)CC1.
What is the InChIKey of heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
The InChIKey is XXLQVWLUODHKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-5-6-7-16-25-20(22)26-19-12-14-21(23,15-13-19)17-8-10-18(24-2)11-9-17/h8-11,19,23H,3-7,12-16H2,1-2H3.
What are the key properties of heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate?
heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate has a molecular weight of 364.48 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate is sourced from PubChem (CID 173400227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).