(1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one

C16H24O — CID 11543183

IUPAC(1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCC[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H24O/c1-3-4-5-6-13-10(2)14-11-7-8-12(9-11)15(14)16(13)17/h7-8,10-15H,3-6,9H2,1-2H3/t10-,11+,12-,13-,14-,15+/m0/s1
InChIKeyVMAYTDBIWFPSDV-JLZCTACVSA-N
MW232.37 g/mol
LogP3.84
Rot. Bonds4

About (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11543183) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11543183
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCC[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H24O/c1-3-4-5-6-13-10(2)14-11-7-8-12(9-11)15(14)16(13)17/h7-8,10-15H,3-6,9H2,1-2H3/t10-,11+,12-,13-,14-,15+/m0/s1
InChIKeyVMAYTDBIWFPSDV-JLZCTACVSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11543183) is (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one is CCCCC[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is VMAYTDBIWFPSDV-JLZCTACVSA-N. The full InChI is InChI=1S/C16H24O/c1-3-4-5-6-13-10(2)14-11-7-8-12(9-11)15(14)16(13)17/h7-8,10-15H,3-6,9H2,1-2H3/t10-,11+,12-,13-,14-,15+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 232.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S,7S)-5-methyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11543183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).