1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone

C20H22O — CID 143923050

IUPAC1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone
SMILESC=C/C=C\c1cccc(C)c1C.CC(=O)c1ccccc1
InChIInChI=1S/C12H14.C8H8O/c1-4-5-8-12-9-6-7-10(2)11(12)3;1-7(9)8-5-3-2-4-6-8/h4-9H,1H2,2-3H3;2-6H,1H3/b8-5-;
InChIKeyPGMCSOGNWSVMAM-HGKIGUAWSA-N
MW278.40 g/mol
LogP5.39
Rot. Bonds3

About 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone

1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone (PubChem CID 143923050) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone
PubChem CID143923050
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone
SMILESC=C/C=C\c1cccc(C)c1C.CC(=O)c1ccccc1
InChIInChI=1S/C12H14.C8H8O/c1-4-5-8-12-9-6-7-10(2)11(12)3;1-7(9)8-5-3-2-4-6-8/h4-9H,1H2,2-3H3;2-6H,1H3/b8-5-;
InChIKeyPGMCSOGNWSVMAM-HGKIGUAWSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethanone;prop-2-enoic acid
CID 67861534
1-[(Z)-2-(2,3-dimethylphenyl)ethenyl]-2,3-dimethylbenzene
CID 135028757
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
1-phenylethanone;styrene
CID 19811140
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone (CID 143923050) is 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone is C=C/C=C\c1cccc(C)c1C.CC(=O)c1ccccc1.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone?
The InChIKey is PGMCSOGNWSVMAM-HGKIGUAWSA-N. The full InChI is InChI=1S/C12H14.C8H8O/c1-4-5-8-12-9-6-7-10(2)11(12)3;1-7(9)8-5-3-2-4-6-8/h4-9H,1H2,2-3H3;2-6H,1H3/b8-5-;.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone?
1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone has a molecular weight of 278.40 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone is sourced from PubChem (CID 143923050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).