bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene

C19H28O2 — CID 160665200

IUPACbicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene
SMILESC1=CC2CCC1C2.CCC(C)C(=O)O.Cc1ccccc1
InChIInChI=1S/C7H10.C7H8.C5H10O2/c1-2-7-4-3-6(1)5-7;1-7-5-3-2-4-6-7;1-3-4(2)5(6)7/h1-2,6-7H,3-5H2;2-6H,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyRMEWSJFYAZUJGU-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.08
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene

bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene (PubChem CID 160665200) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene
PubChem CID160665200
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namebicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene
SMILESC1=CC2CCC1C2.CCC(C)C(=O)O.Cc1ccccc1
InChIInChI=1S/C7H10.C7H8.C5H10O2/c1-2-7-4-3-6(1)5-7;1-7-5-3-2-4-6-7;1-3-4(2)5(6)7/h1-2,6-7H,3-5H2;2-6H,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyRMEWSJFYAZUJGU-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid
CID 67047715
2-aminopropanoic acid;bicyclo[2.2.1]hept-2-ene
CID 137424386
bicyclo[2.2.1]hept-2-ene;2-methylbutane
CID 167695695
2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
toluene;2,2,4-trimethyl-3-methylidenehexane
CID 143153618
iron;2-methylbutanoic acid
CID 175205801
ethane;2-methylbutanoic acid
CID 87621166
methane;(2S)-2-methylbutanoic acid
CID 159302978
bis(2-methylbutanoic acid);nickel
CID 170549792
CID 88513173
CID 88513173
2-aminopropanoic acid;toluene
CID 18362169
2-methylpropanoyl chloride;toluene
CID 174958428

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene (CID 160665200) is bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene is C1=CC2CCC1C2.CCC(C)C(=O)O.Cc1ccccc1.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene?
The InChIKey is RMEWSJFYAZUJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C7H8.C5H10O2/c1-2-7-4-3-6(1)5-7;1-7-5-3-2-4-6-7;1-3-4(2)5(6)7/h1-2,6-7H,3-5H2;2-6H,1H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene?
bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene has a molecular weight of 288.43 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;2-methylbutanoic acid;toluene is sourced from PubChem (CID 160665200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).