acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol

C22H20O3 — CID 71390295

IUPACacetic acid;7,12-dimethylbenzo[a]anthracen-11-ol
SMILESCC(=O)O.Cc1c2cccc(O)c2c(C)c2c1ccc1ccccc12
InChIInChI=1S/C20H16O.C2H4O2/c1-12-15-8-5-9-18(21)20(15)13(2)19-16(12)11-10-14-6-3-4-7-17(14)19;1-2(3)4/h3-11,21H,1-2H3;1H3,(H,3,4)
InChIKeyCUCCPLLFMYWAPA-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.56
Rot. Bonds

About acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol

acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol (PubChem CID 71390295) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol.

Molecular Properties

Compound Nameacetic acid;7,12-dimethylbenzo[a]anthracen-11-ol
PubChem CID71390295
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Nameacetic acid;7,12-dimethylbenzo[a]anthracen-11-ol
SMILESCC(=O)O.Cc1c2cccc(O)c2c(C)c2c1ccc1ccccc12
InChIInChI=1S/C20H16O.C2H4O2/c1-12-15-8-5-9-18(21)20(15)13(2)19-16(12)11-10-14-6-3-4-7-17(14)19;1-2(3)4/h3-11,21H,1-2H3;1H3,(H,3,4)
InChIKeyCUCCPLLFMYWAPA-UHFFFAOYSA-N
XLogP5.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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naphthalen-1-ol;propanoic acid
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tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
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Frequently Asked Questions

What is the IUPAC name of acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol?
The IUPAC name of acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol (CID 71390295) is acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol.
What is the SMILES notation for acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol?
The canonical SMILES for acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol is CC(=O)O.Cc1c2cccc(O)c2c(C)c2c1ccc1ccccc12.
What is the InChIKey of acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol?
The InChIKey is CUCCPLLFMYWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O.C2H4O2/c1-12-15-8-5-9-18(21)20(15)13(2)19-16(12)11-10-14-6-3-4-7-17(14)19;1-2(3)4/h3-11,21H,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol?
acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol has a molecular weight of 332.40 g/mol, XLogP of 5.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol is sourced from PubChem (CID 71390295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).