ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate

C36H88N2O7 — CID 159838074

IUPACethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate
SMILESC.C.C.C#N.C#N.C=C.C=CC.CC.CC.CC.CC.CC.CC.CC.CC(C)=O.Cc1ccccc1.O.O.O=CO.O=CO
InChIInChI=1S/C7H8.C3H6O.C3H6.7C2H6.C2H4.2CHN.2CH2O2.3CH4.2H2O/c1-7-5-3-2-4-6-7;1-3(2)4;1-3-2;10*1-2;2*2-1-3;;;;;/h2-6H,1H3;1-2H3;3H,1H2,2H3;7*1-2H3;1-2H2;2*1H;2*1H,(H,2,3);3*1H4;2*1H2
InChIKeyKTPAJILRQHWPNP-UHFFFAOYSA-N
MW661.11 g/mol
LogP11.71
Rot. Bonds

About ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate

ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate (PubChem CID 159838074) has the molecular formula C36H88N2O7 and a molecular weight of 661.11 g/mol. Its IUPAC name is ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate.

Molecular Properties

Compound Nameethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate
PubChem CID159838074
Molecular FormulaC36H88N2O7
Molecular Weight661.11 g/mol
Exact Mass660.66
IUPAC Nameethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate
SMILESC.C.C.C#N.C#N.C=C.C=CC.CC.CC.CC.CC.CC.CC.CC.CC(C)=O.Cc1ccccc1.O.O.O=CO.O=CO
InChIInChI=1S/C7H8.C3H6O.C3H6.7C2H6.C2H4.2CHN.2CH2O2.3CH4.2H2O/c1-7-5-3-2-4-6-7;1-3(2)4;1-3-2;10*1-2;2*2-1-3;;;;;/h2-6H,1H3;1-2H3;3H,1H2,2H3;7*1-2H3;1-2H2;2*1H;2*1H,(H,2,3);3*1H4;2*1H2
InChIKeyKTPAJILRQHWPNP-UHFFFAOYSA-N
XLogP11.71
TPSA202.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate?
The IUPAC name of ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate (CID 159838074) is ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate.
What is the SMILES notation for ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate?
The canonical SMILES for ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate is C.C.C.C#N.C#N.C=C.C=CC.CC.CC.CC.CC.CC.CC.CC.CC(C)=O.Cc1ccccc1.O.O.O=CO.O=CO.
What is the InChIKey of ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate?
The InChIKey is KTPAJILRQHWPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C3H6O.C3H6.7C2H6.C2H4.2CHN.2CH2O2.3CH4.2H2O/c1-7-5-3-2-4-6-7;1-3(2)4;1-3-2;10*1-2;2*2-1-3;;;;;/h2-6H,1H3;1-2H3;3H,1H2,2H3;7*1-2H3;1-2H2;2*1H;2*1H,(H,2,3);3*1H4;2*1H2.
What are the key properties of ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate?
ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate has a molecular weight of 661.11 g/mol, XLogP of 11.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;formic acid;bis(formonitrile);methane;propan-2-one;prop-1-ene;toluene;dihydrate is sourced from PubChem (CID 159838074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).