acetic acid;phenanthrene-9,10-diol

C18H18O6 — CID 71435568

IUPACacetic acid;phenanthrene-9,10-diol
SMILESCC(=O)O.CC(=O)O.Oc1c(O)c2ccccc2c2ccccc12
InChIInChI=1S/C14H10O2.2C2H4O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-2(3)4/h1-8,15-16H;2*1H3,(H,3,4)
InChIKeyPBEGBVVWICDWDR-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.59
Rot. Bonds

About acetic acid;phenanthrene-9,10-diol

acetic acid;phenanthrene-9,10-diol (PubChem CID 71435568) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is acetic acid;phenanthrene-9,10-diol.

Molecular Properties

Compound Nameacetic acid;phenanthrene-9,10-diol
PubChem CID71435568
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Nameacetic acid;phenanthrene-9,10-diol
SMILESCC(=O)O.CC(=O)O.Oc1c(O)c2ccccc2c2ccccc12
InChIInChI=1S/C14H10O2.2C2H4O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-2(3)4/h1-8,15-16H;2*1H3,(H,3,4)
InChIKeyPBEGBVVWICDWDR-UHFFFAOYSA-N
XLogP3.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;phenanthrene-9,10-diol?
The IUPAC name of acetic acid;phenanthrene-9,10-diol (CID 71435568) is acetic acid;phenanthrene-9,10-diol.
What is the SMILES notation for acetic acid;phenanthrene-9,10-diol?
The canonical SMILES for acetic acid;phenanthrene-9,10-diol is CC(=O)O.CC(=O)O.Oc1c(O)c2ccccc2c2ccccc12.
What is the InChIKey of acetic acid;phenanthrene-9,10-diol?
The InChIKey is PBEGBVVWICDWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.2C2H4O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-2(3)4/h1-8,15-16H;2*1H3,(H,3,4).
What are the key properties of acetic acid;phenanthrene-9,10-diol?
acetic acid;phenanthrene-9,10-diol has a molecular weight of 330.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;phenanthrene-9,10-diol is sourced from PubChem (CID 71435568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).