18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol

C28H54O — CID 175720110

IUPAC18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol
SMILESCC1CCC2CC1(CCCCCCCCCCCCCCCCCCO)C2(C)C
InChIInChI=1S/C28H54O/c1-25-20-21-26-24-28(25,27(26,2)3)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23-29/h25-26,29H,4-24H2,1-3H3
InChIKeyOUCYWTSCOZJEGE-UHFFFAOYSA-N
MW406.74 g/mol
LogP9.07
Rot. Bonds18

About 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol

18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol (PubChem CID 175720110) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol.

Molecular Properties

Compound Name18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol
PubChem CID175720110
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Name18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol
SMILESCC1CCC2CC1(CCCCCCCCCCCCCCCCCCO)C2(C)C
InChIInChI=1S/C28H54O/c1-25-20-21-26-24-28(25,27(26,2)3)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23-29/h25-26,29H,4-24H2,1-3H3
InChIKeyOUCYWTSCOZJEGE-UHFFFAOYSA-N
XLogP9.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol?
The IUPAC name of 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol (CID 175720110) is 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol.
What is the SMILES notation for 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol?
The canonical SMILES for 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol is CC1CCC2CC1(CCCCCCCCCCCCCCCCCCO)C2(C)C.
What is the InChIKey of 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol?
The InChIKey is OUCYWTSCOZJEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O/c1-25-20-21-26-24-28(25,27(26,2)3)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23-29/h25-26,29H,4-24H2,1-3H3.
What are the key properties of 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol?
18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol has a molecular weight of 406.74 g/mol, XLogP of 9.07, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)octadecan-1-ol is sourced from PubChem (CID 175720110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).