methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate

C24H30O4 — CID 14204751

IUPACmethyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(C)c(O)c(C)c2)(c2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C24H30O4/c1-14-10-19(11-15(2)21(14)25)24(8-6-18(7-9-24)23(27)28-5)20-12-16(3)22(26)17(4)13-20/h10-13,18,25-26H,6-9H2,1-5H3
InChIKeySHFHIIIQSRLAET-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.98
Rot. Bonds3

About methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate

methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate (PubChem CID 14204751) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate
PubChem CID14204751
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namemethyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(C)c(O)c(C)c2)(c2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C24H30O4/c1-14-10-19(11-15(2)21(14)25)24(8-6-18(7-9-24)23(27)28-5)20-12-16(3)22(26)17(4)13-20/h10-13,18,25-26H,6-9H2,1-5H3
InChIKeySHFHIIIQSRLAET-UHFFFAOYSA-N
XLogP4.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate (CID 14204751) is methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(c2cc(C)c(O)c(C)c2)(c2cc(C)c(O)c(C)c2)CC1.
What is the InChIKey of methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate?
The InChIKey is SHFHIIIQSRLAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-14-10-19(11-15(2)21(14)25)24(8-6-18(7-9-24)23(27)28-5)20-12-16(3)22(26)17(4)13-20/h10-13,18,25-26H,6-9H2,1-5H3.
What are the key properties of methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate?
methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14204751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).