(1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene

C8H12 — CID 10941024

IUPAC(1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene
SMILESC[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyPCBPVYHMZBWMAZ-FXQIFTODSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds

About (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene

(1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene (PubChem CID 10941024) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene
PubChem CID10941024
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene
SMILESC[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyPCBPVYHMZBWMAZ-FXQIFTODSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Dicyclopentadiene
CID 6492
Ethylidenenorbornene
CID 27756
5-Vinyl-2-norbornene
CID 18273
2-Norbornene
CID 10352
Methylcyclopentadiene dimer
CID 3033878
5-Methylenenorbornene
CID 260380
Norbornene
CID 638051
2-Norbornene, 5-ethylidene-
CID 5365543
5-Ethylidene-2-norbornene, (Z)-
CID 5463081
Bornylene
CID 10047
4,7-Methanoindene, 3a,4,7,7a-tetrahydro-, endo-(+)-
CID 10176158
4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-, (3aalpha,4alpha,7alpha,7aalpha)-
CID 11815882

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene (CID 10941024) is (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene is C[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene?
The InChIKey is PCBPVYHMZBWMAZ-FXQIFTODSA-N. The full InChI is InChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene has a molecular weight of 108.18 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-methylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10941024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).