acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane

C21H40O3 — CID 145124332

IUPACacetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane
SMILESC.C1=CC2CCC1C2.C1=CC2CCC1C2.CC.CC(=O)O.CCO
InChIInChI=1S/2C7H10.C2H4O2.C2H6O.C2H6.CH4/c2*1-2-7-4-3-6(1)5-7;1-2(3)4;1-2-3;1-2;/h2*1-2,6-7H,3-5H2;1H3,(H,3,4);3H,2H2,1H3;1-2H3;1H4
InChIKeyJBHHVCIZIZSNKO-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.70
Rot. Bonds

About acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane

acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane (PubChem CID 145124332) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane.

Molecular Properties

Compound Nameacetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane
PubChem CID145124332
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nameacetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane
SMILESC.C1=CC2CCC1C2.C1=CC2CCC1C2.CC.CC(=O)O.CCO
InChIInChI=1S/2C7H10.C2H4O2.C2H6O.C2H6.CH4/c2*1-2-7-4-3-6(1)5-7;1-2(3)4;1-2-3;1-2;/h2*1-2,6-7H,3-5H2;1H3,(H,3,4);3H,2H2,1H3;1-2H3;1H4
InChIKeyJBHHVCIZIZSNKO-UHFFFAOYSA-N
XLogP5.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane?
The IUPAC name of acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane (CID 145124332) is acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane.
What is the SMILES notation for acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane?
The canonical SMILES for acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane is C.C1=CC2CCC1C2.C1=CC2CCC1C2.CC.CC(=O)O.CCO.
What is the InChIKey of acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane?
The InChIKey is JBHHVCIZIZSNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10.C2H4O2.C2H6O.C2H6.CH4/c2*1-2-7-4-3-6(1)5-7;1-2(3)4;1-2-3;1-2;/h2*1-2,6-7H,3-5H2;1H3,(H,3,4);3H,2H2,1H3;1-2H3;1H4.
What are the key properties of acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane?
acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane has a molecular weight of 340.55 g/mol, XLogP of 5.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane is sourced from PubChem (CID 145124332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).