(3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene

C12H19Br — CID 134975955

IUPAC(3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene
SMILESC=CCC[C@@H]1C=C[C@@H](CCCBr)C1
InChIInChI=1S/C12H19Br/c1-2-3-5-11-7-8-12(10-11)6-4-9-13/h2,7-8,11-12H,1,3-6,9-10H2/t11-,12-/m1/s1
InChIKeyMZXHEYYVULOWIL-VXGBXAGGSA-N
MW243.19 g/mol
LogP4.32
Rot. Bonds6

About (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene

(3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene (PubChem CID 134975955) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene.

Molecular Properties

Compound Name(3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene
PubChem CID134975955
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name(3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene
SMILESC=CCC[C@@H]1C=C[C@@H](CCCBr)C1
InChIInChI=1S/C12H19Br/c1-2-3-5-11-7-8-12(10-11)6-4-9-13/h2,7-8,11-12H,1,3-6,9-10H2/t11-,12-/m1/s1
InChIKeyMZXHEYYVULOWIL-VXGBXAGGSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene?
The IUPAC name of (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene (CID 134975955) is (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene.
What is the SMILES notation for (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene?
The canonical SMILES for (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene is C=CCC[C@@H]1C=C[C@@H](CCCBr)C1.
What is the InChIKey of (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene?
The InChIKey is MZXHEYYVULOWIL-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H19Br/c1-2-3-5-11-7-8-12(10-11)6-4-9-13/h2,7-8,11-12H,1,3-6,9-10H2/t11-,12-/m1/s1.
What are the key properties of (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene?
(3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene has a molecular weight of 243.19 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(3-bromopropyl)-5-but-3-enylcyclopentene is sourced from PubChem (CID 134975955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).