ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

C22H34O4 — CID 19986715

IUPACethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(C2(O)CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-17-26-20-11-9-19(10-12-20)22(24)15-13-18(14-16-22)21(23)25-4-2/h9-12,18,24H,3-8,13-17H2,1-2H3
InChIKeyZRWNKCGGKJSYDN-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.98
Rot. Bonds10

About ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 19986715) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID19986715
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(C2(O)CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-17-26-20-11-9-19(10-12-20)22(24)15-13-18(14-16-22)21(23)25-4-2/h9-12,18,24H,3-8,13-17H2,1-2H3
InChIKeyZRWNKCGGKJSYDN-UHFFFAOYSA-N
XLogP4.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.98
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-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
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
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] butyl carbonate
CID 173400109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (CID 19986715) is ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is CCCCCCCOc1ccc(C2(O)CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is ZRWNKCGGKJSYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-6-7-8-17-26-20-11-9-19(10-12-20)22(24)15-13-18(14-16-22)21(23)25-4-2/h9-12,18,24H,3-8,13-17H2,1-2H3.
What are the key properties of ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 19986715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).