(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene

C9H14 — CID 134980109

IUPAC(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene
SMILESC[C@@H]1C=C[C@H](C)C2CC21
InChIInChI=1S/C9H14/c1-6-3-4-7(2)9-5-8(6)9/h3-4,6-9H,5H2,1-2H3/t6-,7+,8?,9?
InChIKeyMBTGHFWHQKBGRF-QPIHLSAKSA-N
MW122.21 g/mol
LogP2.46
Rot. Bonds

About (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene

(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene (PubChem CID 134980109) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene
PubChem CID134980109
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene
SMILESC[C@@H]1C=C[C@H](C)C2CC21
InChIInChI=1S/C9H14/c1-6-3-4-7(2)9-5-8(6)9/h3-4,6-9H,5H2,1-2H3/t6-,7+,8?,9?
InChIKeyMBTGHFWHQKBGRF-QPIHLSAKSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene?
The IUPAC name of (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene (CID 134980109) is (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene is C[C@@H]1C=C[C@H](C)C2CC21.
What is the InChIKey of (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene?
The InChIKey is MBTGHFWHQKBGRF-QPIHLSAKSA-N. The full InChI is InChI=1S/C9H14/c1-6-3-4-7(2)9-5-8(6)9/h3-4,6-9H,5H2,1-2H3/t6-,7+,8?,9?.
What are the key properties of (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene?
(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene has a molecular weight of 122.21 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 134980109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).