acetic acid;chrysene

C20H16O2 — CID 175201446

IUPACacetic acid;chrysene
SMILESCC(=O)O.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.C2H4O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2(3)4/h1-12H;1H3,(H,3,4)
InChIKeyXQIOZCAJPWBLLY-UHFFFAOYSA-N
MW288.35 g/mol
LogP5.24
Rot. Bonds

About acetic acid;chrysene

acetic acid;chrysene (PubChem CID 175201446) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is acetic acid;chrysene.

Molecular Properties

Compound Nameacetic acid;chrysene
PubChem CID175201446
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Nameacetic acid;chrysene
SMILESCC(=O)O.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.C2H4O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2(3)4/h1-12H;1H3,(H,3,4)
InChIKeyXQIOZCAJPWBLLY-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;chrysene?
The IUPAC name of acetic acid;chrysene (CID 175201446) is acetic acid;chrysene.
What is the SMILES notation for acetic acid;chrysene?
The canonical SMILES for acetic acid;chrysene is CC(=O)O.c1ccc2c(c1)ccc1c3ccccc3ccc21.
What is the InChIKey of acetic acid;chrysene?
The InChIKey is XQIOZCAJPWBLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C2H4O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2(3)4/h1-12H;1H3,(H,3,4).
What are the key properties of acetic acid;chrysene?
acetic acid;chrysene has a molecular weight of 288.35 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chrysene is sourced from PubChem (CID 175201446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).