but-2-yne;ethane;hexylbenzene

C18H30 — CID 143283302

IUPACbut-2-yne;ethane;hexylbenzene
SMILESCC.CC#CC.CCCCCCc1ccccc1
InChIInChI=1S/C12H18.C4H6.C2H6/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-3-4-2;1-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-2H3;1-2H3
InChIKeyHJCQHHSJSDPHQK-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.87
Rot. Bonds5

About but-2-yne;ethane;hexylbenzene

but-2-yne;ethane;hexylbenzene (PubChem CID 143283302) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is but-2-yne;ethane;hexylbenzene.

Molecular Properties

Compound Namebut-2-yne;ethane;hexylbenzene
PubChem CID143283302
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Namebut-2-yne;ethane;hexylbenzene
SMILESCC.CC#CC.CCCCCCc1ccccc1
InChIInChI=1S/C12H18.C4H6.C2H6/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-3-4-2;1-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-2H3;1-2H3
InChIKeyHJCQHHSJSDPHQK-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.87
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

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
acetylene;dodecylbenzene;ethane
CID 91021097
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
potassium;hydride;octadecylbenzene
CID 173344678
sodium;hydride;pentadecylbenzene
CID 173461904

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;hexylbenzene?
The IUPAC name of but-2-yne;ethane;hexylbenzene (CID 143283302) is but-2-yne;ethane;hexylbenzene.
What is the SMILES notation for but-2-yne;ethane;hexylbenzene?
The canonical SMILES for but-2-yne;ethane;hexylbenzene is CC.CC#CC.CCCCCCc1ccccc1.
What is the InChIKey of but-2-yne;ethane;hexylbenzene?
The InChIKey is HJCQHHSJSDPHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C4H6.C2H6/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-3-4-2;1-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-2H3;1-2H3.
What are the key properties of but-2-yne;ethane;hexylbenzene?
but-2-yne;ethane;hexylbenzene has a molecular weight of 246.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethane;hexylbenzene is sourced from PubChem (CID 143283302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).