6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid

C28H52O4 — CID 71146079

IUPAC6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
SMILESCC(CCCC(C)CCC1=CC(O)C(C)C(C)C1)CCCC(C)(O)CCCC(C)C(=O)O
InChIInChI=1S/C28H52O4/c1-20(12-8-16-28(6,32)17-9-13-22(3)27(30)31)10-7-11-21(2)14-15-25-18-23(4)24(5)26(29)19-25/h19-24,26,29,32H,7-18H2,1-6H3,(H,30,31)
InChIKeySEYNYHYWXLVKFS-UHFFFAOYSA-N
MW452.72 g/mol
LogP6.98
Rot. Bonds16

About 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid

6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid (PubChem CID 71146079) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid.

Molecular Properties

Compound Name6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
PubChem CID71146079
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
SMILESCC(CCCC(C)CCC1=CC(O)C(C)C(C)C1)CCCC(C)(O)CCCC(C)C(=O)O
InChIInChI=1S/C28H52O4/c1-20(12-8-16-28(6,32)17-9-13-22(3)27(30)31)10-7-11-21(2)14-15-25-18-23(4)24(5)26(29)19-25/h19-24,26,29,32H,7-18H2,1-6H3,(H,30,31)
InChIKeySEYNYHYWXLVKFS-UHFFFAOYSA-N
XLogP6.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
The IUPAC name of 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid (CID 71146079) is 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid.
What is the SMILES notation for 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
The canonical SMILES for 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid is CC(CCCC(C)CCC1=CC(O)C(C)C(C)C1)CCCC(C)(O)CCCC(C)C(=O)O.
What is the InChIKey of 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
The InChIKey is SEYNYHYWXLVKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-20(12-8-16-28(6,32)17-9-13-22(3)27(30)31)10-7-11-21(2)14-15-25-18-23(4)24(5)26(29)19-25/h19-24,26,29,32H,7-18H2,1-6H3,(H,30,31).
What are the key properties of 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid has a molecular weight of 452.72 g/mol, XLogP of 6.98, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid is sourced from PubChem (CID 71146079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).