bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene

C12H18 — CID 175010538

IUPACbicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene
SMILESC1=CC2CCC1C2.C=CC(=C)C
InChIInChI=1S/C7H10.C5H8/c1-2-7-4-3-6(1)5-7;1-4-5(2)3/h1-2,6-7H,3-5H2;4H,1-2H2,3H3
InChIKeyJVQOPEAHKGMKTK-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.72
Rot. Bonds1

About bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene

bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene (PubChem CID 175010538) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene
PubChem CID175010538
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Namebicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene
SMILESC1=CC2CCC1C2.C=CC(=C)C
InChIInChI=1S/C7H10.C5H8/c1-2-7-4-3-6(1)5-7;1-4-5(2)3/h1-2,6-7H,3-5H2;4H,1-2H2,3H3
InChIKeyJVQOPEAHKGMKTK-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-bicyclo[2.2.1]hept-2-ene
CID 638051
bicyclo[2.2.1]hept-2-ene;1-chlorobuta-1,3-diene
CID 174904901
aminophosphonous acid;bicyclo[2.2.1]hept-2-ene
CID 67327267
bicyclo[2.2.1]hept-2-ene;carbanide;2-methylpropane;tungsten(2+)
CID 158415038
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane
CID 145124332
2-methylbuta-1,3-diene;penta-1,4-diene
CID 22568286
bicyclo[2.2.1]hept-2-ene;trichlororhodium
CID 175974959
bicyclo[2.2.1]hept-2-ene;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
CID 87422539
bicyclo[2.2.1]hept-2-ene;pent-4-enoate
CID 86597587
bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene
CID 86604939
formonitrile;2-methylbuta-1,3-diene
CID 159945395

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene (CID 175010538) is bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene is C1=CC2CCC1C2.C=CC(=C)C.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene?
The InChIKey is JVQOPEAHKGMKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C5H8/c1-2-7-4-3-6(1)5-7;1-4-5(2)3/h1-2,6-7H,3-5H2;4H,1-2H2,3H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene?
bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene has a molecular weight of 162.28 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene is sourced from PubChem (CID 175010538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).