3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate

C13H22O3S — CID 134890461

IUPAC3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate
SMILESC=CCC[C@@H]1C=C[C@@H](CCCOS(C)(=O)=O)C1
InChIInChI=1S/C13H22O3S/c1-3-4-6-12-8-9-13(11-12)7-5-10-16-17(2,14)15/h3,8-9,12-13H,1,4-7,10-11H2,2H3/t12-,13-/m1/s1
InChIKeyVTEPIRJBCBKMQS-CHWSQXEVSA-N
MW258.38 g/mol
LogP2.90
Rot. Bonds8

About 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate

3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate (PubChem CID 134890461) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate
PubChem CID134890461
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate
SMILESC=CCC[C@@H]1C=C[C@@H](CCCOS(C)(=O)=O)C1
InChIInChI=1S/C13H22O3S/c1-3-4-6-12-8-9-13(11-12)7-5-10-16-17(2,14)15/h3,8-9,12-13H,1,4-7,10-11H2,2H3/t12-,13-/m1/s1
InChIKeyVTEPIRJBCBKMQS-CHWSQXEVSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate (CID 134890461) is 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate is C=CCC[C@@H]1C=C[C@@H](CCCOS(C)(=O)=O)C1.
What is the InChIKey of 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate?
The InChIKey is VTEPIRJBCBKMQS-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H22O3S/c1-3-4-6-12-8-9-13(11-12)7-5-10-16-17(2,14)15/h3,8-9,12-13H,1,4-7,10-11H2,2H3/t12-,13-/m1/s1.
What are the key properties of 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate?
3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate has a molecular weight of 258.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate is sourced from PubChem (CID 134890461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).