3,4-dipentylcyclooctyne

C18H32 — CID 173035935

IUPAC3,4-dipentylcyclooctyne
SMILESCCCCCC1C#CCCCCC1CCCCC
InChIInChI=1S/C18H32/c1-3-5-9-13-17-15-11-7-8-12-16-18(17)14-10-6-4-2/h17-18H,3-11,13-15H2,1-2H3
InChIKeyKHVUOOBDXZQKNW-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.96
Rot. Bonds8

About 3,4-dipentylcyclooctyne

3,4-dipentylcyclooctyne (PubChem CID 173035935) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 3,4-dipentylcyclooctyne.

Molecular Properties

Compound Name3,4-dipentylcyclooctyne
PubChem CID173035935
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name3,4-dipentylcyclooctyne
SMILESCCCCCC1C#CCCCCC1CCCCC
InChIInChI=1S/C18H32/c1-3-5-9-13-17-15-11-7-8-12-16-18(17)14-10-6-4-2/h17-18H,3-11,13-15H2,1-2H3
InChIKeyKHVUOOBDXZQKNW-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
2-pentylcyclohexan-1-amine
CID 23132313
1-pentyl-2-propylcyclopentane
CID 549948
2-heptylcyclohexan-1-amine
CID 23132318
2-dodecylcyclohexan-1-amine
CID 63400047
1-decyl-2-methylcyclohexane
CID 123746851
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
1-bromo-2-dodecylcycloheptane
CID 63471441
trans-(1S,2R)-2-octylcyclopentan-1-amine
CID 97292499
N-methyl-2-octylcyclohexan-1-amine
CID 63400173

Frequently Asked Questions

What is the IUPAC name of 3,4-dipentylcyclooctyne?
The IUPAC name of 3,4-dipentylcyclooctyne (CID 173035935) is 3,4-dipentylcyclooctyne.
What is the SMILES notation for 3,4-dipentylcyclooctyne?
The canonical SMILES for 3,4-dipentylcyclooctyne is CCCCCC1C#CCCCCC1CCCCC.
What is the InChIKey of 3,4-dipentylcyclooctyne?
The InChIKey is KHVUOOBDXZQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-3-5-9-13-17-15-11-7-8-12-16-18(17)14-10-6-4-2/h17-18H,3-11,13-15H2,1-2H3.
What are the key properties of 3,4-dipentylcyclooctyne?
3,4-dipentylcyclooctyne has a molecular weight of 248.45 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dipentylcyclooctyne is sourced from PubChem (CID 173035935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).