2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid

C16H22O4 — CID 70906811

IUPAC2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)(c1ccc(O)cc1)C1CCC(O)C(C(=O)O)C1
InChIInChI=1S/C16H22O4/c1-16(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(9-11)15(19)20/h3-4,6-7,11,13-14,17-18H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyBFPDQYHDBWMTMD-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.53
Rot. Bonds3

About 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid

2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 70906811) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid
PubChem CID70906811
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)(c1ccc(O)cc1)C1CCC(O)C(C(=O)O)C1
InChIInChI=1S/C16H22O4/c1-16(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(9-11)15(19)20/h3-4,6-7,11,13-14,17-18H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyBFPDQYHDBWMTMD-UHFFFAOYSA-N
XLogP2.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid (CID 70906811) is 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid is CC(C)(c1ccc(O)cc1)C1CCC(O)C(C(=O)O)C1.
What is the InChIKey of 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BFPDQYHDBWMTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(9-11)15(19)20/h3-4,6-7,11,13-14,17-18H,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid?
2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70906811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).