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

C17H26O — CID 11586824

IUPAC(1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCC[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H26O/c1-3-4-5-6-7-14-11(2)15-12-8-9-13(10-12)16(15)17(14)18/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyGKYFLAKBRVXHMZ-PLZKBRGSSA-N
MW246.39 g/mol
LogP4.23
Rot. Bonds5

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

(1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11586824) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11586824
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCC[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H26O/c1-3-4-5-6-7-14-11(2)15-12-8-9-13(10-12)16(15)17(14)18/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyGKYFLAKBRVXHMZ-PLZKBRGSSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.23
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)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11586824) is (1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is CCCCCC[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)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is GKYFLAKBRVXHMZ-PLZKBRGSSA-N. The full InChI is InChI=1S/C17H26O/c1-3-4-5-6-7-14-11(2)15-12-8-9-13(10-12)16(15)17(14)18/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13-,14-,15-,16+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2R,4S,5R,6S,7S)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 246.39 g/mol, XLogP of 4.23, 5 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)-4-hexyl-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11586824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).