dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C27H49NO3S — CID 174476049

IUPACdec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESC=CCCCCCCCC.CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C17H29NO3S.C10H20/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;1-3-5-7-9-10-8-6-4-2/h12-13,19H,5-11H2,1-4H3;3H,1,4-10H2,2H3
InChIKeyAADRINQVEGHIOT-UHFFFAOYSA-N
MW467.76 g/mol
LogP8.42
Rot. Bonds16

About dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 174476049) has the molecular formula C27H49NO3S and a molecular weight of 467.76 g/mol. Its IUPAC name is dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Namedec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID174476049
Molecular FormulaC27H49NO3S
Molecular Weight467.76 g/mol
Exact Mass467.34
IUPAC Namedec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESC=CCCCCCCCC.CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C17H29NO3S.C10H20/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;1-3-5-7-9-10-8-6-4-2/h12-13,19H,5-11H2,1-4H3;3H,1,4-10H2,2H3
InChIKeyAADRINQVEGHIOT-UHFFFAOYSA-N
XLogP8.42
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.76
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 174476049) is dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is C=CCCCCCCCC.CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is AADRINQVEGHIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S.C10H20/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;1-3-5-7-9-10-8-6-4-2/h12-13,19H,5-11H2,1-4H3;3H,1,4-10H2,2H3.
What are the key properties of dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 467.76 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 174476049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).