acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene

C43H74O8 — CID 160735355

IUPACacetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene
SMILESC1CC2=C(C1)C1CCC2C1.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC(=O)O.CC(=O)O.CC(C)=O.CC=O.CC=O.CCO
InChIInChI=1S/2C10H16.C10H14.C3H6O.2C2H4O2.C2H6O.2C2H4O/c3*1-2-9-7-4-5-8(6-7)10(9)3-1;1-3(2)4;2*1-2(3)4;3*1-2-3/h2*7-10H,1-6H2;7-8H,1-6H2;1-2H3;2*1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3
InChIKeyRMABUAFCLCCALZ-UHFFFAOYSA-N
MW719.06 g/mol
LogP9.75
Rot. Bonds

About acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene

acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene (PubChem CID 160735355) has the molecular formula C43H74O8 and a molecular weight of 719.06 g/mol. Its IUPAC name is acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene
PubChem CID160735355
Molecular FormulaC43H74O8
Molecular Weight719.06 g/mol
Exact Mass718.54
IUPAC Nameacetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene
SMILESC1CC2=C(C1)C1CCC2C1.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC(=O)O.CC(=O)O.CC(C)=O.CC=O.CC=O.CCO
InChIInChI=1S/2C10H16.C10H14.C3H6O.2C2H4O2.C2H6O.2C2H4O/c3*1-2-9-7-4-5-8(6-7)10(9)3-1;1-3(2)4;2*1-2(3)4;3*1-2-3/h2*7-10H,1-6H2;7-8H,1-6H2;1-2H3;2*1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3
InChIKeyRMABUAFCLCCALZ-UHFFFAOYSA-N
XLogP9.75
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.06
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?
The IUPAC name of acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene (CID 160735355) is acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene.
What is the SMILES notation for acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?
The canonical SMILES for acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene is C1CC2=C(C1)C1CCC2C1.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC(=O)O.CC(=O)O.CC(C)=O.CC=O.CC=O.CCO.
What is the InChIKey of acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?
The InChIKey is RMABUAFCLCCALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16.C10H14.C3H6O.2C2H4O2.C2H6O.2C2H4O/c3*1-2-9-7-4-5-8(6-7)10(9)3-1;1-3(2)4;2*1-2(3)4;3*1-2-3/h2*7-10H,1-6H2;7-8H,1-6H2;1-2H3;2*1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3.
What are the key properties of acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?
acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene has a molecular weight of 719.06 g/mol, XLogP of 9.75, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene is sourced from PubChem (CID 160735355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).