butane-2,3-dione;ethylbenzene

C12H16O2 — CID 174875574

IUPACbutane-2,3-dione;ethylbenzene
SMILESCC(=O)C(C)=O.CCc1ccccc1
InChIInChI=1S/C8H10.C4H6O2/c1-2-8-6-4-3-5-7-8;1-3(5)4(2)6/h3-7H,2H2,1H3;1-2H3
InChIKeySULDWDQUYHQSQW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.41
Rot. Bonds2

About butane-2,3-dione;ethylbenzene

butane-2,3-dione;ethylbenzene (PubChem CID 174875574) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is butane-2,3-dione;ethylbenzene.

Molecular Properties

Compound Namebutane-2,3-dione;ethylbenzene
PubChem CID174875574
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namebutane-2,3-dione;ethylbenzene
SMILESCC(=O)C(C)=O.CCc1ccccc1
InChIInChI=1S/C8H10.C4H6O2/c1-2-8-6-4-3-5-7-8;1-3(5)4(2)6/h3-7H,2H2,1H3;1-2H3
InChIKeySULDWDQUYHQSQW-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;ethylbenzene?
The IUPAC name of butane-2,3-dione;ethylbenzene (CID 174875574) is butane-2,3-dione;ethylbenzene.
What is the SMILES notation for butane-2,3-dione;ethylbenzene?
The canonical SMILES for butane-2,3-dione;ethylbenzene is CC(=O)C(C)=O.CCc1ccccc1.
What is the InChIKey of butane-2,3-dione;ethylbenzene?
The InChIKey is SULDWDQUYHQSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C4H6O2/c1-2-8-6-4-3-5-7-8;1-3(5)4(2)6/h3-7H,2H2,1H3;1-2H3.
What are the key properties of butane-2,3-dione;ethylbenzene?
butane-2,3-dione;ethylbenzene has a molecular weight of 192.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;ethylbenzene is sourced from PubChem (CID 174875574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).