6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid

C34H56O5 — CID 67518700

IUPAC6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid
SMILESCOC(C)(C)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)C2O)C1O
InChIInChI=1S/C34H56O5/c1-33(2,32(37)38)22-10-8-14-24-16-12-20-28(30(24)35)26-18-6-7-19-27(26)29-21-13-17-25(31(29)36)15-9-11-23-34(3,4)39-5/h6-7,18-19,24-25,28-31,35-36H,8-17,20-23H2,1-5H3,(H,37,38)
InChIKeyJHGPIUSMSQYILF-UHFFFAOYSA-N
MW544.82 g/mol
LogP7.83
Rot. Bonds14

About 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid

6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid (PubChem CID 67518700) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid
PubChem CID67518700
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Name6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid
SMILESCOC(C)(C)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)C2O)C1O
InChIInChI=1S/C34H56O5/c1-33(2,32(37)38)22-10-8-14-24-16-12-20-28(30(24)35)26-18-6-7-19-27(26)29-21-13-17-25(31(29)36)15-9-11-23-34(3,4)39-5/h6-7,18-19,24-25,28-31,35-36H,8-17,20-23H2,1-5H3,(H,37,38)
InChIKeyJHGPIUSMSQYILF-UHFFFAOYSA-N
XLogP7.83
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid (CID 67518700) is 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid is COC(C)(C)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)C2O)C1O.
What is the InChIKey of 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid?
The InChIKey is JHGPIUSMSQYILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O5/c1-33(2,32(37)38)22-10-8-14-24-16-12-20-28(30(24)35)26-18-6-7-19-27(26)29-21-13-17-25(31(29)36)15-9-11-23-34(3,4)39-5/h6-7,18-19,24-25,28-31,35-36H,8-17,20-23H2,1-5H3,(H,37,38).
What are the key properties of 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid?
6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid has a molecular weight of 544.82 g/mol, XLogP of 7.83, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 67518700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).