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

C22H26O4 — CID 139710732

IUPACmethyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)C1
InChIInChI=1S/C22H26O4/c1-14-11-17(6-8-19(14)23)22(18-7-9-20(24)15(2)12-18)10-4-5-16(13-22)21(25)26-3/h6-9,11-12,16,23-24H,4-5,10,13H2,1-3H3
InChIKeyYAWMUKDZNUMAMF-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.36
Rot. Bonds3

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

methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate (PubChem CID 139710732) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate
PubChem CID139710732
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namemethyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)C1
InChIInChI=1S/C22H26O4/c1-14-11-17(6-8-19(14)23)22(18-7-9-20(24)15(2)12-18)10-4-5-16(13-22)21(25)26-3/h6-9,11-12,16,23-24H,4-5,10,13H2,1-3H3
InChIKeyYAWMUKDZNUMAMF-UHFFFAOYSA-N
XLogP4.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate (CID 139710732) is methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate is COC(=O)C1CCCC(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)C1.
What is the InChIKey of methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate?
The InChIKey is YAWMUKDZNUMAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-11-17(6-8-19(14)23)22(18-7-9-20(24)15(2)12-18)10-4-5-16(13-22)21(25)26-3/h6-9,11-12,16,23-24H,4-5,10,13H2,1-3H3.
What are the key properties of methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate?
methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139710732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).