trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane

C20H38 — CID 138967812

IUPACtrans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane
SMILES[2H]C([2H])([2H])CCCCCCC[C@@]1([2H])C[C@H]1CCCCCCCC=C
InChIInChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-20-18-19(20)16-14-12-10-8-6-4-2/h3,19-20H,1,4-18H2,2H3/t19-,20+/m0/s1/i2D3,19D
InChIKeyOXMJQPYTDNZTRO-BAOHYJNESA-N
MW282.55 g/mol
LogP7.29
Rot. Bonds16

About trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane

trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane (PubChem CID 138967812) has the molecular formula C20H38 and a molecular weight of 282.55 g/mol. Its IUPAC name is trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane.

Molecular Properties

Compound Nametrans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane
PubChem CID138967812
Molecular FormulaC20H38
Molecular Weight282.55 g/mol
Exact Mass282.32
IUPAC Nametrans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane
SMILES[2H]C([2H])([2H])CCCCCCC[C@@]1([2H])C[C@H]1CCCCCCCC=C
InChIInChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-20-18-19(20)16-14-12-10-8-6-4-2/h3,19-20H,1,4-18H2,2H3/t19-,20+/m0/s1/i2D3,19D
InChIKeyOXMJQPYTDNZTRO-BAOHYJNESA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.55
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
CID 91501691
1-hept-6-enyl-2-methylcyclopropane
CID 173435443
1-ethenyl-2-octylcyclobutane;tetradec-1-ene
CID 173458281
bismuthane;oct-1-ene;sulfane
CID 174601016
2-heptyl-5-hex-5-enyl-1-methylpyrrolidine
CID 597281
octadecane;octadec-1-ene
CID 162018238
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
octadec-1-ene;tetradec-1-ene
CID 158470925
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
2-non-8-enyloxirane
CID 86075301

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane?
The IUPAC name of trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane (CID 138967812) is trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane.
What is the SMILES notation for trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane?
The canonical SMILES for trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane is [2H]C([2H])([2H])CCCCCCC[C@@]1([2H])C[C@H]1CCCCCCCC=C.
What is the InChIKey of trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane?
The InChIKey is OXMJQPYTDNZTRO-BAOHYJNESA-N. The full InChI is InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-20-18-19(20)16-14-12-10-8-6-4-2/h3,19-20H,1,4-18H2,2H3/t19-,20+/m0/s1/i2D3,19D.
What are the key properties of trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane?
trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane has a molecular weight of 282.55 g/mol, XLogP of 7.29, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane is sourced from PubChem (CID 138967812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).