1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol

C18H30O — CID 134973221

IUPAC1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol
SMILESCCCCC1(O)C2CCC1(CCCC)C1C=CC2C1
InChIInChI=1S/C18H30O/c1-3-5-10-17-12-9-16(14-7-8-15(17)13-14)18(17,19)11-6-4-2/h7-8,14-16,19H,3-6,9-13H2,1-2H3
InChIKeyMEWMPXUEZTWINK-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.70
Rot. Bonds6

About 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol

1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol (PubChem CID 134973221) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol.

Molecular Properties

Compound Name1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol
PubChem CID134973221
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol
SMILESCCCCC1(O)C2CCC1(CCCC)C1C=CC2C1
InChIInChI=1S/C18H30O/c1-3-5-10-17-12-9-16(14-7-8-15(17)13-14)18(17,19)11-6-4-2/h7-8,14-16,19H,3-6,9-13H2,1-2H3
InChIKeyMEWMPXUEZTWINK-UHFFFAOYSA-N
XLogP4.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol?
The IUPAC name of 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol (CID 134973221) is 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol.
What is the SMILES notation for 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol?
The canonical SMILES for 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol is CCCCC1(O)C2CCC1(CCCC)C1C=CC2C1.
What is the InChIKey of 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol?
The InChIKey is MEWMPXUEZTWINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-3-5-10-17-12-9-16(14-7-8-15(17)13-14)18(17,19)11-6-4-2/h7-8,14-16,19H,3-6,9-13H2,1-2H3.
What are the key properties of 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol?
1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol has a molecular weight of 262.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dibutyltricyclo[4.2.1.12,5]dec-3-en-9-ol is sourced from PubChem (CID 134973221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).