[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate

C11H20O3S — CID 15609388

IUPAC[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate
SMILESC=CCCC(CCOS(C)(=O)=O)C(=C)C
InChIInChI=1S/C11H20O3S/c1-5-6-7-11(10(2)3)8-9-14-15(4,12)13/h5,11H,1-2,6-9H2,3-4H3
InChIKeyHCXFIIJYMOMMOZ-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.51
Rot. Bonds8

About [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate

[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate (PubChem CID 15609388) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate
PubChem CID15609388
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate
SMILESC=CCCC(CCOS(C)(=O)=O)C(=C)C
InChIInChI=1S/C11H20O3S/c1-5-6-7-11(10(2)3)8-9-14-15(4,12)13/h5,11H,1-2,6-9H2,3-4H3
InChIKeyHCXFIIJYMOMMOZ-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate?
The IUPAC name of [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate (CID 15609388) is [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate?
The canonical SMILES for [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate is C=CCCC(CCOS(C)(=O)=O)C(=C)C.
What is the InChIKey of [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate?
The InChIKey is HCXFIIJYMOMMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-5-6-7-11(10(2)3)8-9-14-15(4,12)13/h5,11H,1-2,6-9H2,3-4H3.
What are the key properties of [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate?
[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate is sourced from PubChem (CID 15609388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).