(1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene

C16H20 — CID 101348567

IUPAC(1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene
SMILESCCC[C@H]1[C@@H]2C=C(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H20/c1-2-6-14-15-10-13(11-16(14)15)9-12-7-4-3-5-8-12/h3-5,7-8,10,14-16H,2,6,9,11H2,1H3/t14-,15-,16+/m0/s1
InChIKeyZJJUVOBNAJMXJA-HRCADAONSA-N
MW212.34 g/mol
LogP4.22
Rot. Bonds4

About (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene

(1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene (PubChem CID 101348567) has the molecular formula C16H20 and a molecular weight of 212.34 g/mol. Its IUPAC name is (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene.

Molecular Properties

Compound Name(1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene
PubChem CID101348567
Molecular FormulaC16H20
Molecular Weight212.34 g/mol
Exact Mass212.16
IUPAC Name(1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene
SMILESCCC[C@H]1[C@@H]2C=C(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H20/c1-2-6-14-15-10-13(11-16(14)15)9-12-7-4-3-5-8-12/h3-5,7-8,10,14-16H,2,6,9,11H2,1H3/t14-,15-,16+/m0/s1
InChIKeyZJJUVOBNAJMXJA-HRCADAONSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 54.22
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

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CID 101054572
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CID 65176706
5-benzyl-3a-methyl-2,3,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole
CID 123628458
2-benzylcycloprop-2-en-1-ol
CID 18539682
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole
CID 175140303
4-benzyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridine
CID 3138068
(1S,3R,4R,5R)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-propylcyclopentane-1,3-diol
CID 129205006
(2S,6S)-4-benzyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridine
CID 1272140
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene?
The IUPAC name of (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene (CID 101348567) is (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene.
What is the SMILES notation for (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene?
The canonical SMILES for (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene is CCC[C@H]1[C@@H]2C=C(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene?
The InChIKey is ZJJUVOBNAJMXJA-HRCADAONSA-N. The full InChI is InChI=1S/C16H20/c1-2-6-14-15-10-13(11-16(14)15)9-12-7-4-3-5-8-12/h3-5,7-8,10,14-16H,2,6,9,11H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene?
(1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene has a molecular weight of 212.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-benzyl-6-propylbicyclo[3.1.0]hex-2-ene is sourced from PubChem (CID 101348567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).