acetic acid;benzene;ethane;ethanol;nitromethane

C44H80N4O14 — CID 160606916

IUPACacetic acid;benzene;ethane;ethanol;nitromethane
SMILESCC.CC.CC.CC.CC(=O)O.CC(=O)O.CCO.CCO.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C6H6.2C2H4O2.2C2H6O.4C2H6.4CH3NO2/c4*1-2-4-6-5-3-1;2*1-2(3)4;2*1-2-3;4*1-2;4*1-2(3)4/h4*1-6H;2*1H3,(H,3,4);2*3H,2H2,1H3;4*1-2H3;4*1H3
InChIKeyVNBFXENIOJOWCW-UHFFFAOYSA-N
MW889.14 g/mol
LogP10.60
Rot. Bonds

About acetic acid;benzene;ethane;ethanol;nitromethane

acetic acid;benzene;ethane;ethanol;nitromethane (PubChem CID 160606916) has the molecular formula C44H80N4O14 and a molecular weight of 889.14 g/mol. Its IUPAC name is acetic acid;benzene;ethane;ethanol;nitromethane.

Molecular Properties

Compound Nameacetic acid;benzene;ethane;ethanol;nitromethane
PubChem CID160606916
Molecular FormulaC44H80N4O14
Molecular Weight889.14 g/mol
Exact Mass888.57
IUPAC Nameacetic acid;benzene;ethane;ethanol;nitromethane
SMILESCC.CC.CC.CC.CC(=O)O.CC(=O)O.CCO.CCO.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C6H6.2C2H4O2.2C2H6O.4C2H6.4CH3NO2/c4*1-2-4-6-5-3-1;2*1-2(3)4;2*1-2-3;4*1-2;4*1-2(3)4/h4*1-6H;2*1H3,(H,3,4);2*3H,2H2,1H3;4*1-2H3;4*1H3
InChIKeyVNBFXENIOJOWCW-UHFFFAOYSA-N
XLogP10.60
TPSA287.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.14
LogP ≤ 510.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene;ethane;ethanol;nitromethane?
The IUPAC name of acetic acid;benzene;ethane;ethanol;nitromethane (CID 160606916) is acetic acid;benzene;ethane;ethanol;nitromethane.
What is the SMILES notation for acetic acid;benzene;ethane;ethanol;nitromethane?
The canonical SMILES for acetic acid;benzene;ethane;ethanol;nitromethane is CC.CC.CC.CC.CC(=O)O.CC(=O)O.CCO.CCO.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of acetic acid;benzene;ethane;ethanol;nitromethane?
The InChIKey is VNBFXENIOJOWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H6.2C2H4O2.2C2H6O.4C2H6.4CH3NO2/c4*1-2-4-6-5-3-1;2*1-2(3)4;2*1-2-3;4*1-2;4*1-2(3)4/h4*1-6H;2*1H3,(H,3,4);2*3H,2H2,1H3;4*1-2H3;4*1H3.
What are the key properties of acetic acid;benzene;ethane;ethanol;nitromethane?
acetic acid;benzene;ethane;ethanol;nitromethane has a molecular weight of 889.14 g/mol, XLogP of 10.60, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene;ethane;ethanol;nitromethane is sourced from PubChem (CID 160606916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).