(5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one

C11H14Cl2O4 — CID 14786232

IUPAC(5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@@]1(Cl)C(=O)C(Cl)=C(OC)C1(OC)OC
InChIInChI=1S/C11H14Cl2O4/c1-5-6-10(13)8(14)7(12)9(15-2)11(10,16-3)17-4/h5H,1,6H2,2-4H3/t10-/m1/s1
InChIKeyRXKPSBJXSGTKON-SNVBAGLBSA-N
MW281.13 g/mol
LogP2.21
Rot. Bonds5

About (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one

(5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 14786232) has the molecular formula C11H14Cl2O4 and a molecular weight of 281.13 g/mol. Its IUPAC name is (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID14786232
Molecular FormulaC11H14Cl2O4
Molecular Weight281.13 g/mol
Exact Mass280.03
IUPAC Name(5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@@]1(Cl)C(=O)C(Cl)=C(OC)C1(OC)OC
InChIInChI=1S/C11H14Cl2O4/c1-5-6-10(13)8(14)7(12)9(15-2)11(10,16-3)17-4/h5H,1,6H2,2-4H3/t10-/m1/s1
InChIKeyRXKPSBJXSGTKON-SNVBAGLBSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one (CID 14786232) is (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one is C=CC[C@@]1(Cl)C(=O)C(Cl)=C(OC)C1(OC)OC.
What is the InChIKey of (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is RXKPSBJXSGTKON-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14Cl2O4/c1-5-6-10(13)8(14)7(12)9(15-2)11(10,16-3)17-4/h5H,1,6H2,2-4H3/t10-/m1/s1.
What are the key properties of (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
(5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 281.13 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-dichloro-3,4,4-trimethoxy-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 14786232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).