but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene

C24H34 — CID 160828891

IUPACbut-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene
SMILESC#CCC.C#CCC=CCCC.C#CCc1ccccc1.CCC
InChIInChI=1S/C9H8.C8H12.C4H6.C3H8/c1-2-6-9-7-4-3-5-8-9;1-3-5-7-8-6-4-2;1-3-4-2;1-3-2/h1,3-5,7-8H,6H2;1,7-8H,4-6H2,2H3;1H,4H2,2H3;3H2,1-2H3
InChIKeySGNQNNHIOMSFLF-UHFFFAOYSA-N
MW322.54 g/mol
LogP6.67
Rot. Bonds4

About but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene

but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene (PubChem CID 160828891) has the molecular formula C24H34 and a molecular weight of 322.54 g/mol. Its IUPAC name is but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene.

Molecular Properties

Compound Namebut-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene
PubChem CID160828891
Molecular FormulaC24H34
Molecular Weight322.54 g/mol
Exact Mass322.27
IUPAC Namebut-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene
SMILESC#CCC.C#CCC=CCCC.C#CCc1ccccc1.CCC
InChIInChI=1S/C9H8.C8H12.C4H6.C3H8/c1-2-6-9-7-4-3-5-8-9;1-3-5-7-8-6-4-2;1-3-4-2;1-3-2/h1,3-5,7-8H,6H2;1,7-8H,4-6H2,2H3;1H,4H2,2H3;3H2,1-2H3
InChIKeySGNQNNHIOMSFLF-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;ethane;(E)-oct-4-en-1-yne
CID 143339409
ethane;undec-7-en-1,4-diyne
CID 162284206
but-1-yne;toluene
CID 160606146
[(8E,11E)-pentadeca-8,11-dienyl]benzene
CID 173434381
deca-5,9-dien-2-ynylbenzene
CID 56622530
4-methyl-N-phenyl-N-(4-prop-2-ynylphenyl)aniline
CID 141313098
molecular hydrogen;1-propyl-4-prop-2-ynylbenzene
CID 153330140
2-methylocta-2,3-dienylbenzene
CID 42604070
[(E)-oct-2-en-7-ynyl]benzene
CID 101423636
[(Z)-1-phenyloct-4-enyl]benzene
CID 143321928
azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene
CID 158796548
2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid
CID 88842563

Frequently Asked Questions

What is the IUPAC name of but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene?
The IUPAC name of but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene (CID 160828891) is but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene.
What is the SMILES notation for but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene?
The canonical SMILES for but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene is C#CCC.C#CCC=CCCC.C#CCc1ccccc1.CCC.
What is the InChIKey of but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene?
The InChIKey is SGNQNNHIOMSFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H12.C4H6.C3H8/c1-2-6-9-7-4-3-5-8-9;1-3-5-7-8-6-4-2;1-3-4-2;1-3-2/h1,3-5,7-8H,6H2;1,7-8H,4-6H2,2H3;1H,4H2,2H3;3H2,1-2H3.
What are the key properties of but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene?
but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene has a molecular weight of 322.54 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;oct-4-en-1-yne;propane;prop-2-ynylbenzene is sourced from PubChem (CID 160828891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).