benzene;ethane;prop-1-yne

C13H22 — CID 90730719

IUPACbenzene;ethane;prop-1-yne
SMILESC#CC.CC.CC.c1ccccc1
InChIInChI=1S/C6H6.C3H4.2C2H6/c1-2-4-6-5-3-1;1-3-2;2*1-2/h1-6H;1H,2H3;2*1-2H3
InChIKeyLWNUBCSHDZSYRJ-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.38
Rot. Bonds

About benzene;ethane;prop-1-yne

benzene;ethane;prop-1-yne (PubChem CID 90730719) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is benzene;ethane;prop-1-yne.

Molecular Properties

Compound Namebenzene;ethane;prop-1-yne
PubChem CID90730719
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Namebenzene;ethane;prop-1-yne
SMILESC#CC.CC.CC.c1ccccc1
InChIInChI=1S/C6H6.C3H4.2C2H6/c1-2-4-6-5-3-1;1-3-2;2*1-2/h1-6H;1H,2H3;2*1-2H3
InChIKeyLWNUBCSHDZSYRJ-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanethiol;prop-1-yne
CID 144528675
methane;prop-1-yne
CID 157284750
benzene;ethane
CID 175503526
benzene;ethane
CID 18504552
bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
CID 159085981
but-2-yne;bis(prop-1-yne)
CID 159474531
acetylene;ethane;ethene;methane;prop-1-yne
CID 162268690
benzene;ethane;methane
CID 159927536
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
acetylene;molecular hydrogen;prop-1-yne
CID 159941146
acetonitrile;benzene;hydrate
CID 18177286
carbon dioxide;prop-1-yne
CID 161111477

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;prop-1-yne?
The IUPAC name of benzene;ethane;prop-1-yne (CID 90730719) is benzene;ethane;prop-1-yne.
What is the SMILES notation for benzene;ethane;prop-1-yne?
The canonical SMILES for benzene;ethane;prop-1-yne is C#CC.CC.CC.c1ccccc1.
What is the InChIKey of benzene;ethane;prop-1-yne?
The InChIKey is LWNUBCSHDZSYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H4.2C2H6/c1-2-4-6-5-3-1;1-3-2;2*1-2/h1-6H;1H,2H3;2*1-2H3.
What are the key properties of benzene;ethane;prop-1-yne?
benzene;ethane;prop-1-yne has a molecular weight of 178.32 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;prop-1-yne is sourced from PubChem (CID 90730719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).