5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one

C19H30O — CID 142663931

IUPAC5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCC1C(=O)C2C3C=CC(C3)C2C1CCCC
InChIInChI=1S/C19H30O/c1-3-5-7-9-16-15(8-6-4-2)17-13-10-11-14(12-13)18(17)19(16)20/h10-11,13-18H,3-9,12H2,1-2H3
InChIKeyQDACOLBGWNTNBM-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.01
Rot. Bonds7

About 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one

5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 142663931) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID142663931
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCC1C(=O)C2C3C=CC(C3)C2C1CCCC
InChIInChI=1S/C19H30O/c1-3-5-7-9-16-15(8-6-4-2)17-13-10-11-14(12-13)18(17)19(16)20/h10-11,13-18H,3-9,12H2,1-2H3
InChIKeyQDACOLBGWNTNBM-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.01
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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Related Compounds

(2S,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11544105
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507
(1R,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 92962461
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
3-[(1S,4R)-3-pentylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 10755013
4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hexan-1-amine
CID 174944396
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11149069
4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141463004

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 142663931) is 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one is CCCCCC1C(=O)C2C3C=CC(C3)C2C1CCCC.
What is the InChIKey of 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is QDACOLBGWNTNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-3-5-7-9-16-15(8-6-4-2)17-13-10-11-14(12-13)18(17)19(16)20/h10-11,13-18H,3-9,12H2,1-2H3.
What are the key properties of 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one?
5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 274.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 142663931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).