ethane;1-(4-methylphenyl)pentane-2,4-dione

C14H20O2 — CID 142280927

IUPACethane;1-(4-methylphenyl)pentane-2,4-dione
SMILESCC.CC(=O)CC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C12H14O2.C2H6/c1-9-3-5-11(6-4-9)8-12(14)7-10(2)13;1-2/h3-6H,7-8H2,1-2H3;1-2H3
InChIKeyBWQMFAAOPGGTNJ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.11
Rot. Bonds4

About ethane;1-(4-methylphenyl)pentane-2,4-dione

ethane;1-(4-methylphenyl)pentane-2,4-dione (PubChem CID 142280927) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)pentane-2,4-dione.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)pentane-2,4-dione
PubChem CID142280927
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameethane;1-(4-methylphenyl)pentane-2,4-dione
SMILESCC.CC(=O)CC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C12H14O2.C2H6/c1-9-3-5-11(6-4-9)8-12(14)7-10(2)13;1-2/h3-6H,7-8H2,1-2H3;1-2H3
InChIKeyBWQMFAAOPGGTNJ-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
4-chloro-1-(4-methylphenyl)butan-2-one
CID 57318013
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
5-hydroxy-1-(4-methylphenyl)pentan-2-one
CID 106677388
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
1-[4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 157078142
1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione
CID 164936128

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)pentane-2,4-dione?
The IUPAC name of ethane;1-(4-methylphenyl)pentane-2,4-dione (CID 142280927) is ethane;1-(4-methylphenyl)pentane-2,4-dione.
What is the SMILES notation for ethane;1-(4-methylphenyl)pentane-2,4-dione?
The canonical SMILES for ethane;1-(4-methylphenyl)pentane-2,4-dione is CC.CC(=O)CC(=O)Cc1ccc(C)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)pentane-2,4-dione?
The InChIKey is BWQMFAAOPGGTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C2H6/c1-9-3-5-11(6-4-9)8-12(14)7-10(2)13;1-2/h3-6H,7-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-methylphenyl)pentane-2,4-dione?
ethane;1-(4-methylphenyl)pentane-2,4-dione has a molecular weight of 220.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)pentane-2,4-dione is sourced from PubChem (CID 142280927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).