benzene;but-2-yne;ethane;propan-2-one

C15H24O — CID 160679737

IUPACbenzene;but-2-yne;ethane;propan-2-one
SMILESCC.CC#CC.CC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C4H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-3-4-2;1-3(2)4;1-2/h1-6H;2*1-2H3;1-2H3
InChIKeyRNZDIGUXPZJVEK-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.34
Rot. Bonds

About benzene;but-2-yne;ethane;propan-2-one

benzene;but-2-yne;ethane;propan-2-one (PubChem CID 160679737) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is benzene;but-2-yne;ethane;propan-2-one.

Molecular Properties

Compound Namebenzene;but-2-yne;ethane;propan-2-one
PubChem CID160679737
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Namebenzene;but-2-yne;ethane;propan-2-one
SMILESCC.CC#CC.CC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C4H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-3-4-2;1-3(2)4;1-2/h1-6H;2*1-2H3;1-2H3
InChIKeyRNZDIGUXPZJVEK-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;but-2-yne;ethane;propan-2-one?
The IUPAC name of benzene;but-2-yne;ethane;propan-2-one (CID 160679737) is benzene;but-2-yne;ethane;propan-2-one.
What is the SMILES notation for benzene;but-2-yne;ethane;propan-2-one?
The canonical SMILES for benzene;but-2-yne;ethane;propan-2-one is CC.CC#CC.CC(C)=O.c1ccccc1.
What is the InChIKey of benzene;but-2-yne;ethane;propan-2-one?
The InChIKey is RNZDIGUXPZJVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-3-4-2;1-3(2)4;1-2/h1-6H;2*1-2H3;1-2H3.
What are the key properties of benzene;but-2-yne;ethane;propan-2-one?
benzene;but-2-yne;ethane;propan-2-one has a molecular weight of 220.36 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;but-2-yne;ethane;propan-2-one is sourced from PubChem (CID 160679737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).