4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one

C16H24O — CID 14247877

IUPAC4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCCCCCC1=CC2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H24O/c1-2-3-4-5-6-13-10-14-11-7-8-12(9-11)15(14)16(13)17/h10-12,14-15H,2-9H2,1H3
InChIKeyQDPBRHNXIHVLAP-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.13
Rot. Bonds5

About 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one

4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 14247877) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID14247877
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCCCCCC1=CC2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H24O/c1-2-3-4-5-6-13-10-14-11-7-8-12(9-11)15(14)16(13)17/h10-12,14-15H,2-9H2,1H3
InChIKeyQDPBRHNXIHVLAP-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 11790668
4-trimethylsilyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72789804
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
1,2-diheptylcyclopropene
CID 557048
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
3-docosylpyrrole-2,5-dione
CID 57312811
3-pentadecylpyrrole-2,5-dione
CID 15598201
1-butyl-2-hexylcyclopropene
CID 134897823
2-dodecylcyclohexa-2,4-dien-1-one
CID 67242376

Frequently Asked Questions

What is the IUPAC name of 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one (CID 14247877) is 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one is CCCCCCC1=CC2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is QDPBRHNXIHVLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-2-3-4-5-6-13-10-14-11-7-8-12(9-11)15(14)16(13)17/h10-12,14-15H,2-9H2,1H3.
What are the key properties of 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one?
4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 232.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 14247877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).