2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C16H27NO3S — CID 88717496

IUPAC2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(/C)CC1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C16H27NO3S/c1-5-20-17-11(3)7-14-15(18)9-13(10-16(14)19)8-12(4)21-6-2/h12-13,18H,5-10H2,1-4H3/b17-11-
InChIKeySTACKHLXDVTKFT-BOPFTXTBSA-N
MW313.46 g/mol
LogP4.11
Rot. Bonds8

About 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 88717496) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID88717496
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(/C)CC1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C16H27NO3S/c1-5-20-17-11(3)7-14-15(18)9-13(10-16(14)19)8-12(4)21-6-2/h12-13,18H,5-10H2,1-4H3/b17-11-
InChIKeySTACKHLXDVTKFT-BOPFTXTBSA-N
XLogP4.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 88717496) is 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCO/N=C(/C)CC1=C(O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is STACKHLXDVTKFT-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-20-17-11(3)7-14-15(18)9-13(10-16(14)19)8-12(4)21-6-2/h12-13,18H,5-10H2,1-4H3/b17-11-.
What are the key properties of 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 313.46 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 88717496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).