2-(2,3,4,5,6-pentamethylphenyl)ethenone

C13H16O — CID 159200255

IUPAC2-(2,3,4,5,6-pentamethylphenyl)ethenone
SMILESCc1c(C)c(C)c(C=C=O)c(C)c1C
InChIInChI=1S/C13H16O/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H,1-5H3
InChIKeyAWXVCLJVDNNUPQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.07
Rot. Bonds1

About 2-(2,3,4,5,6-pentamethylphenyl)ethenone

2-(2,3,4,5,6-pentamethylphenyl)ethenone (PubChem CID 159200255) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentamethylphenyl)ethenone.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentamethylphenyl)ethenone
PubChem CID159200255
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-(2,3,4,5,6-pentamethylphenyl)ethenone
SMILESCc1c(C)c(C)c(C=C=O)c(C)c1C
InChIInChI=1S/C13H16O/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H,1-5H3
InChIKeyAWXVCLJVDNNUPQ-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6-hexamethylbenzene;isocyanic acid
CID 87060336
2-(4-methylphenyl)ethenone
CID 12787657
1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 59927845
isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene
CID 88633561
2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine
CID 176540586
[2-(2,3,4,5,6-pentamethylphenyl)-1-silylethenyl]silane
CID 154091967
1,2,3,4,5,6-hexamethylbenzene;methane
CID 159570864
ethane;1,2,3,4,5,6-hexamethylbenzene
CID 144963527
bis(1,2,3,4,5,6-hexamethylbenzene);iron
CID 174058655
2-ethyl-3,4,5,6-tetramethylbenzaldehyde
CID 71410306
1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
CID 174964080
(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 59942137

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)ethenone?
The IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)ethenone (CID 159200255) is 2-(2,3,4,5,6-pentamethylphenyl)ethenone.
What is the SMILES notation for 2-(2,3,4,5,6-pentamethylphenyl)ethenone?
The canonical SMILES for 2-(2,3,4,5,6-pentamethylphenyl)ethenone is Cc1c(C)c(C)c(C=C=O)c(C)c1C.
What is the InChIKey of 2-(2,3,4,5,6-pentamethylphenyl)ethenone?
The InChIKey is AWXVCLJVDNNUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H,1-5H3.
What are the key properties of 2-(2,3,4,5,6-pentamethylphenyl)ethenone?
2-(2,3,4,5,6-pentamethylphenyl)ethenone has a molecular weight of 188.27 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentamethylphenyl)ethenone is sourced from PubChem (CID 159200255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).