1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane

C18H28O — CID 143590010

IUPAC1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane
SMILESCC.CCC.Cc1ccc(CC(=O)C2=CC=C2)cc1.[H][H]
InChIInChI=1S/C13H12O.C3H8.C2H6.H2/c1-10-5-7-11(8-6-10)9-13(14)12-3-2-4-12;1-3-2;1-2;/h2-8H,9H2,1H3;3H2,1-2H3;1-2H3;1H
InChIKeyRMDBWMLJCNOILR-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.29
Rot. Bonds3

About 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane

1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane (PubChem CID 143590010) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane.

Molecular Properties

Compound Name1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane
PubChem CID143590010
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane
SMILESCC.CCC.Cc1ccc(CC(=O)C2=CC=C2)cc1.[H][H]
InChIInChI=1S/C13H12O.C3H8.C2H6.H2/c1-10-5-7-11(8-6-10)9-13(14)12-3-2-4-12;1-3-2;1-2;/h2-8H,9H2,1H3;3H2,1-2H3;1-2H3;1H
InChIKeyRMDBWMLJCNOILR-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

molecular hydrogen;propane;1,4-xylene
CID 170763925
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
2-(4-methylphenyl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 61078269
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
1-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 118703223
1-(3,5-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 54980088
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 61077540
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
CID 143824359
CID 143824359

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane?
The IUPAC name of 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane (CID 143590010) is 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane.
What is the SMILES notation for 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane?
The canonical SMILES for 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane is CC.CCC.Cc1ccc(CC(=O)C2=CC=C2)cc1.[H][H].
What is the InChIKey of 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane?
The InChIKey is RMDBWMLJCNOILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C3H8.C2H6.H2/c1-10-5-7-11(8-6-10)9-13(14)12-3-2-4-12;1-3-2;1-2;/h2-8H,9H2,1H3;3H2,1-2H3;1-2H3;1H.
What are the key properties of 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane?
1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane has a molecular weight of 260.42 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane is sourced from PubChem (CID 143590010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).