[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate

C20H30O5 — CID 173400108

IUPAC[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
SMILESCCCCOc1ccc(C2(O)CCC(OC(=O)OCCC)CC2)cc1
InChIInChI=1S/C20H30O5/c1-3-5-15-23-17-8-6-16(7-9-17)20(22)12-10-18(11-13-20)25-19(21)24-14-4-2/h6-9,18,22H,3-5,10-15H2,1-2H3
InChIKeyQKPXREVWWBEOCT-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.56
Rot. Bonds8

About [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate

[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate (PubChem CID 173400108) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate.

Molecular Properties

Compound Name[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
PubChem CID173400108
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
SMILESCCCCOc1ccc(C2(O)CCC(OC(=O)OCCC)CC2)cc1
InChIInChI=1S/C20H30O5/c1-3-5-15-23-17-8-6-16(7-9-17)20(22)12-10-18(11-13-20)25-19(21)24-14-4-2/h6-9,18,22H,3-5,10-15H2,1-2H3
InChIKeyQKPXREVWWBEOCT-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

[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-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate
CID 70403902
[4-hydroxy-4-(4-propylphenyl)cyclohexyl] propyl carbonate
CID 173400083
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate?
The IUPAC name of [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate (CID 173400108) is [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate.
What is the SMILES notation for [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate?
The canonical SMILES for [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate is CCCCOc1ccc(C2(O)CCC(OC(=O)OCCC)CC2)cc1.
What is the InChIKey of [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate?
The InChIKey is QKPXREVWWBEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-5-15-23-17-8-6-16(7-9-17)20(22)12-10-18(11-13-20)25-19(21)24-14-4-2/h6-9,18,22H,3-5,10-15H2,1-2H3.
What are the key properties of [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate?
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl 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 [4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate is sourced from PubChem (CID 173400108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).