ethane;1-(2-methylphenyl)ethanone;prop-1-ene

C14H22O — CID 171517790

IUPACethane;1-(2-methylphenyl)ethanone;prop-1-ene
SMILESC=CC.CC.CC(=O)c1ccccc1C
InChIInChI=1S/C9H10O.C3H6.C2H6/c1-7-5-3-4-6-9(7)8(2)10;1-3-2;1-2/h3-6H,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyXYFSPLXHXPDJHH-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.42
Rot. Bonds1

About ethane;1-(2-methylphenyl)ethanone;prop-1-ene

ethane;1-(2-methylphenyl)ethanone;prop-1-ene (PubChem CID 171517790) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;1-(2-methylphenyl)ethanone;prop-1-ene.

Molecular Properties

Compound Nameethane;1-(2-methylphenyl)ethanone;prop-1-ene
PubChem CID171517790
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Nameethane;1-(2-methylphenyl)ethanone;prop-1-ene
SMILESC=CC.CC.CC(=O)c1ccccc1C
InChIInChI=1S/C9H10O.C3H6.C2H6/c1-7-5-3-4-6-9(7)8(2)10;1-3-2;1-2/h3-6H,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyXYFSPLXHXPDJHH-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(2-methylphenyl)ethanone
CID 91374073
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
2,2,2-trideuterio-1-(2-methylphenyl)ethanone
CID 10486909
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
1-(2-acetylphenyl)ethanone;methane
CID 158210616
ethane;(E)-2-(2-methylphenyl)but-2-enal
CID 143157071
(Z)-4-(2-methylphenyl)pent-3-en-2-one
CID 67605542
1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methylphenyl)ethanone;prop-1-ene?
The IUPAC name of ethane;1-(2-methylphenyl)ethanone;prop-1-ene (CID 171517790) is ethane;1-(2-methylphenyl)ethanone;prop-1-ene.
What is the SMILES notation for ethane;1-(2-methylphenyl)ethanone;prop-1-ene?
The canonical SMILES for ethane;1-(2-methylphenyl)ethanone;prop-1-ene is C=CC.CC.CC(=O)c1ccccc1C.
What is the InChIKey of ethane;1-(2-methylphenyl)ethanone;prop-1-ene?
The InChIKey is XYFSPLXHXPDJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C3H6.C2H6/c1-7-5-3-4-6-9(7)8(2)10;1-3-2;1-2/h3-6H,1-2H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;1-(2-methylphenyl)ethanone;prop-1-ene?
ethane;1-(2-methylphenyl)ethanone;prop-1-ene has a molecular weight of 206.33 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methylphenyl)ethanone;prop-1-ene is sourced from PubChem (CID 171517790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).