3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C25H38O4 — CID 53237275

IUPAC3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc(O)c(C2CC3(C(=O)O)CCC2C3(C)C)c(O)c1
InChIInChI=1S/C25H38O4/c1-6-7-8-9-11-23(2,3)16-13-19(26)21(20(27)14-16)17-15-25(22(28)29)12-10-18(17)24(25,4)5/h13-14,17-18,26-27H,6-12,15H2,1-5H3,(H,28,29)
InChIKeyIYEXICSWWSVWAC-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.34
Rot. Bonds8

About 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 53237275) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID53237275
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc(O)c(C2CC3(C(=O)O)CCC2C3(C)C)c(O)c1
InChIInChI=1S/C25H38O4/c1-6-7-8-9-11-23(2,3)16-13-19(26)21(20(27)14-16)17-15-25(22(28)29)12-10-18(17)24(25,4)5/h13-14,17-18,26-27H,6-12,15H2,1-5H3,(H,28,29)
InChIKeyIYEXICSWWSVWAC-UHFFFAOYSA-N
XLogP6.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 53237275) is 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CCCCCCC(C)(C)c1cc(O)c(C2CC3(C(=O)O)CCC2C3(C)C)c(O)c1.
What is the InChIKey of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is IYEXICSWWSVWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-6-7-8-9-11-23(2,3)16-13-19(26)21(20(27)14-16)17-15-25(22(28)29)12-10-18(17)24(25,4)5/h13-14,17-18,26-27H,6-12,15H2,1-5H3,(H,28,29).
What are the key properties of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 402.58 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 53237275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).