4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid

C22H34O3 — CID 170308023

IUPAC4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid
SMILESCCCC(CC[C@@H]1[C@@H](C)CCCC1(C)C)c1cc(O)ccc1C(=O)O
InChIInChI=1S/C22H34O3/c1-5-7-16(19-14-17(23)10-11-18(19)21(24)25)9-12-20-15(2)8-6-13-22(20,3)4/h10-11,14-16,20,23H,5-9,12-13H2,1-4H3,(H,24,25)/t15-,16?,20+/m0/s1
InChIKeyWFNBNTZRKZATOA-XNKIQEMOSA-N
MW346.51 g/mol
LogP6.22
Rot. Bonds7

About 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid

4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid (PubChem CID 170308023) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid
PubChem CID170308023
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid
SMILESCCCC(CC[C@@H]1[C@@H](C)CCCC1(C)C)c1cc(O)ccc1C(=O)O
InChIInChI=1S/C22H34O3/c1-5-7-16(19-14-17(23)10-11-18(19)21(24)25)9-12-20-15(2)8-6-13-22(20,3)4/h10-11,14-16,20,23H,5-9,12-13H2,1-4H3,(H,24,25)/t15-,16?,20+/m0/s1
InChIKeyWFNBNTZRKZATOA-XNKIQEMOSA-N
XLogP6.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid?
The IUPAC name of 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid (CID 170308023) is 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid.
What is the SMILES notation for 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid?
The canonical SMILES for 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid is CCCC(CC[C@@H]1[C@@H](C)CCCC1(C)C)c1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid?
The InChIKey is WFNBNTZRKZATOA-XNKIQEMOSA-N. The full InChI is InChI=1S/C22H34O3/c1-5-7-16(19-14-17(23)10-11-18(19)21(24)25)9-12-20-15(2)8-6-13-22(20,3)4/h10-11,14-16,20,23H,5-9,12-13H2,1-4H3,(H,24,25)/t15-,16?,20+/m0/s1.
What are the key properties of 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid?
4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid has a molecular weight of 346.51 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid is sourced from PubChem (CID 170308023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).