acetic acid;cumene

C13H20O4 — CID 172767405

IUPACacetic acid;cumene
SMILESCC(=O)O.CC(=O)O.CC(C)c1ccccc1
InChIInChI=1S/C9H12.2C2H4O2/c1-8(2)9-6-4-3-5-7-9;2*1-2(3)4/h3-8H,1-2H3;2*1H3,(H,3,4)
InChIKeyMMPXCDJCHRTRKF-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.99
Rot. Bonds1

About acetic acid;cumene

acetic acid;cumene (PubChem CID 172767405) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is acetic acid;cumene.

Molecular Properties

Compound Nameacetic acid;cumene
PubChem CID172767405
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameacetic acid;cumene
SMILESCC(=O)O.CC(=O)O.CC(C)c1ccccc1
InChIInChI=1S/C9H12.2C2H4O2/c1-8(2)9-6-4-3-5-7-9;2*1-2(3)4/h3-8H,1-2H3;2*1H3,(H,3,4)
InChIKeyMMPXCDJCHRTRKF-UHFFFAOYSA-N
XLogP2.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cumene;hydrogen peroxide
CID 21225480
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
bis(carbamothioic S-acid);cumene
CID 87644989
cumene;zinc
CID 159490121
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
CID 87136222
CID 87136222
CID 160506105
CID 160506105
cumene;ethane;bis(2-methylpropane)
CID 161044029
cumene;methanethiol
CID 170640582

Frequently Asked Questions

What is the IUPAC name of acetic acid;cumene?
The IUPAC name of acetic acid;cumene (CID 172767405) is acetic acid;cumene.
What is the SMILES notation for acetic acid;cumene?
The canonical SMILES for acetic acid;cumene is CC(=O)O.CC(=O)O.CC(C)c1ccccc1.
What is the InChIKey of acetic acid;cumene?
The InChIKey is MMPXCDJCHRTRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C2H4O2/c1-8(2)9-6-4-3-5-7-9;2*1-2(3)4/h3-8H,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;cumene?
acetic acid;cumene has a molecular weight of 240.30 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;cumene is sourced from PubChem (CID 172767405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).