ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate

C26H34O4 — CID 58803711

IUPACethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(c2cc(C)cc(C)c2O)c2cc(C)cc(C)c2O)CC1
InChIInChI=1S/C26H34O4/c1-6-30-26(29)20-9-7-19(8-10-20)23(21-13-15(2)11-17(4)24(21)27)22-14-16(3)12-18(5)25(22)28/h11-14,19-20,23,27-28H,6-10H2,1-5H3
InChIKeyZZDNWUMDJLKCIA-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.83
Rot. Bonds5

About ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate

ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate (PubChem CID 58803711) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate
PubChem CID58803711
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Nameethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(c2cc(C)cc(C)c2O)c2cc(C)cc(C)c2O)CC1
InChIInChI=1S/C26H34O4/c1-6-30-26(29)20-9-7-19(8-10-20)23(21-13-15(2)11-17(4)24(21)27)22-14-16(3)12-18(5)25(22)28/h11-14,19-20,23,27-28H,6-10H2,1-5H3
InChIKeyZZDNWUMDJLKCIA-UHFFFAOYSA-N
XLogP5.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate (CID 58803711) is ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(c2cc(C)cc(C)c2O)c2cc(C)cc(C)c2O)CC1.
What is the InChIKey of ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate?
The InChIKey is ZZDNWUMDJLKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-6-30-26(29)20-9-7-19(8-10-20)23(21-13-15(2)11-17(4)24(21)27)22-14-16(3)12-18(5)25(22)28/h11-14,19-20,23,27-28H,6-10H2,1-5H3.
What are the key properties of ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate?
ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate has a molecular weight of 410.55 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(2-hydroxy-3,5-dimethylphenyl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58803711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).