trans-(1S,2S)-1-heptyl-2-octylcyclopentane

C20H40 — CID 5460752

IUPACtrans-(1S,2S)-1-heptyl-2-octylcyclopentane
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC
InChIInChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyUKVVPDHLUHAJNZ-PMACEKPBSA-N
MW280.54 g/mol
LogP7.51
Rot. Bonds13

About trans-(1S,2S)-1-heptyl-2-octylcyclopentane

trans-(1S,2S)-1-heptyl-2-octylcyclopentane (PubChem CID 5460752) has the molecular formula C20H40 and a molecular weight of 280.54 g/mol. Its IUPAC name is trans-(1S,2S)-1-heptyl-2-octylcyclopentane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-heptyl-2-octylcyclopentane
PubChem CID5460752
Molecular FormulaC20H40
Molecular Weight280.54 g/mol
Exact Mass280.31
IUPAC Nametrans-(1S,2S)-1-heptyl-2-octylcyclopentane
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC
InChIInChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyUKVVPDHLUHAJNZ-PMACEKPBSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.54
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-heptyl-2-octylcyclopentane?
The IUPAC name of trans-(1S,2S)-1-heptyl-2-octylcyclopentane (CID 5460752) is trans-(1S,2S)-1-heptyl-2-octylcyclopentane.
What is the SMILES notation for trans-(1S,2S)-1-heptyl-2-octylcyclopentane?
The canonical SMILES for trans-(1S,2S)-1-heptyl-2-octylcyclopentane is CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC.
What is the InChIKey of trans-(1S,2S)-1-heptyl-2-octylcyclopentane?
The InChIKey is UKVVPDHLUHAJNZ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-1-heptyl-2-octylcyclopentane?
trans-(1S,2S)-1-heptyl-2-octylcyclopentane has a molecular weight of 280.54 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-heptyl-2-octylcyclopentane is sourced from PubChem (CID 5460752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).