(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one

C15H20ClNO3 — CID 136733865

IUPAC(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1
InChIInChI=1S/C15H20ClNO3/c1-3-6-11-9-13(18)15(14(19)10-11)12(4-2)17-20-8-5-7-16/h3,5,7,11,18H,1,4,6,8-10H2,2H3/b7-5+,17-12-/t11-/m1/s1
InChIKeyZUXQXCGGQACYLR-LZNJJMTNSA-N
MW297.78 g/mol
LogP3.89
Rot. Bonds7

About (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one

(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one (PubChem CID 136733865) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
PubChem CID136733865
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1
InChIInChI=1S/C15H20ClNO3/c1-3-6-11-9-13(18)15(14(19)10-11)12(4-2)17-20-8-5-7-16/h3,5,7,11,18H,1,4,6,8-10H2,2H3/b7-5+,17-12-/t11-/m1/s1
InChIKeyZUXQXCGGQACYLR-LZNJJMTNSA-N
XLogP3.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one (CID 136733865) is (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one is C=CC[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1.
What is the InChIKey of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is ZUXQXCGGQACYLR-LZNJJMTNSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-6-11-9-13(18)15(14(19)10-11)12(4-2)17-20-8-5-7-16/h3,5,7,11,18H,1,4,6,8-10H2,2H3/b7-5+,17-12-/t11-/m1/s1.
What are the key properties of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 297.78 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 136733865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).