pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate

C21H32O4 — CID 19986707

IUPACpentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)C1CCC(O)(c2ccc(OCCC)cc2)CC1
InChIInChI=1S/C21H32O4/c1-3-5-6-16-25-20(22)17-11-13-21(23,14-12-17)18-7-9-19(10-8-18)24-15-4-2/h7-10,17,23H,3-6,11-16H2,1-2H3
InChIKeyYCCLANFPGQHYDS-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.59
Rot. Bonds9

About pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate

pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 19986707) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
PubChem CID19986707
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namepentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)C1CCC(O)(c2ccc(OCCC)cc2)CC1
InChIInChI=1S/C21H32O4/c1-3-5-6-16-25-20(22)17-11-13-21(23,14-12-17)18-7-9-19(10-8-18)24-15-4-2/h7-10,17,23H,3-6,11-16H2,1-2H3
InChIKeyYCCLANFPGQHYDS-UHFFFAOYSA-N
XLogP4.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675

Frequently Asked Questions

What is the IUPAC name of pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate (CID 19986707) is pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate is CCCCCOC(=O)C1CCC(O)(c2ccc(OCCC)cc2)CC1.
What is the InChIKey of pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is YCCLANFPGQHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-6-16-25-20(22)17-11-13-21(23,14-12-17)18-7-9-19(10-8-18)24-15-4-2/h7-10,17,23H,3-6,11-16H2,1-2H3.
What are the key properties of pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate?
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19986707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).