2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one

C20H22O3 — CID 139768733

IUPAC2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one
SMILESO=C1C(Cc2ccc(O)cc2)CCCC1Cc1ccc(O)cc1
InChIInChI=1S/C20H22O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-11,16-17,21-22H,1-3,12-13H2
InChIKeyKKCWBUSYSKHNQV-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.87
Rot. Bonds4

About 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one

2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one (PubChem CID 139768733) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one
PubChem CID139768733
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one
SMILESO=C1C(Cc2ccc(O)cc2)CCCC1Cc1ccc(O)cc1
InChIInChI=1S/C20H22O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-11,16-17,21-22H,1-3,12-13H2
InChIKeyKKCWBUSYSKHNQV-UHFFFAOYSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one (CID 139768733) is 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one is O=C1C(Cc2ccc(O)cc2)CCCC1Cc1ccc(O)cc1.
What is the InChIKey of 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is KKCWBUSYSKHNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-11,16-17,21-22H,1-3,12-13H2.
What are the key properties of 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one?
2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 310.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 139768733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).