(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

C19H27NO — CID 10731882

IUPAC(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
SMILESCCCCCCCC/N=C1/[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@H]2[C@H]1[C@@H]3[C@@H]42
InChIInChI=1S/C19H27NO/c1-2-3-4-5-6-7-8-20-18-14-10-9-11-13-12(10)16(18)17(13)19(21)15(11)14/h10-17H,2-9H2,1H3/b20-18-/t10-,11+,12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyKXHJINCELTVBSQ-OXLGJCGPSA-N
MW285.43 g/mol
LogP3.74
Rot. Bonds7

About (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (PubChem CID 10731882) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one.

Molecular Properties

Compound Name(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
PubChem CID10731882
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
SMILESCCCCCCCC/N=C1/[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@H]2[C@H]1[C@@H]3[C@@H]42
InChIInChI=1S/C19H27NO/c1-2-3-4-5-6-7-8-20-18-14-10-9-11-13-12(10)16(18)17(13)19(21)15(11)14/h10-17H,2-9H2,1H3/b20-18-/t10-,11+,12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyKXHJINCELTVBSQ-OXLGJCGPSA-N
XLogP3.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one with MolForge

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Related Compounds

(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
2-pentylimino-1,3-oxazolidin-4-one
CID 136954888
6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one
CID 139232075
1-thionitrosodecane
CID 87353659
2-decylbicyclo[1.1.0]butane
CID 123632675
(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70599107
(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
CID 124785133
4-octadecylimino-1H-diazete-3-carboxylic acid
CID 162156753
4-ethyl-N-octyl-1,3-thiazinan-2-imine
CID 136933398
5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 142663931
(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
CID 100896530
2-pentadecylcyclopropan-1-one
CID 70874004

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The IUPAC name of (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (CID 10731882) is (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one.
What is the SMILES notation for (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The canonical SMILES for (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one is CCCCCCCC/N=C1/[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@H]2[C@H]1[C@@H]3[C@@H]42.
What is the InChIKey of (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The InChIKey is KXHJINCELTVBSQ-OXLGJCGPSA-N. The full InChI is InChI=1S/C19H27NO/c1-2-3-4-5-6-7-8-20-18-14-10-9-11-13-12(10)16(18)17(13)19(21)15(11)14/h10-17H,2-9H2,1H3/b20-18-/t10-,11+,12-,13+,14+,15-,16+,17+/m0/s1.
What are the key properties of (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one has a molecular weight of 285.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one is sourced from PubChem (CID 10731882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).