2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one

C17H29NO3 — CID 135556893

IUPAC2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
SMILESCCCCCCC1CC(=O)C(/C(CC)=N\OCC)=C(O)C1
InChIInChI=1S/C17H29NO3/c1-4-7-8-9-10-13-11-15(19)17(16(20)12-13)14(5-2)18-21-6-3/h13,19H,4-12H2,1-3H3/b18-14-
InChIKeyNJLPQOJHWUVJDO-JXAWBTAJSA-N
MW295.42 g/mol
LogP4.55
Rot. Bonds9

About 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one

2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 135556893) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
PubChem CID135556893
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
SMILESCCCCCCC1CC(=O)C(/C(CC)=N\OCC)=C(O)C1
InChIInChI=1S/C17H29NO3/c1-4-7-8-9-10-13-11-15(19)17(16(20)12-13)14(5-2)18-21-6-3/h13,19H,4-12H2,1-3H3/b18-14-
InChIKeyNJLPQOJHWUVJDO-JXAWBTAJSA-N
XLogP4.55
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316
4-undecylcyclopentane-1,2-dione
CID 54303237
dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 174476049
2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
CID 12757810
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 135846942
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one
CID 135702395
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 136783603
(5R)-2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 137078095
5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135666733
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 173372278

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one (CID 135556893) is 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one is CCCCCCC1CC(=O)C(/C(CC)=N\OCC)=C(O)C1.
What is the InChIKey of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is NJLPQOJHWUVJDO-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-7-8-9-10-13-11-15(19)17(16(20)12-13)14(5-2)18-21-6-3/h13,19H,4-12H2,1-3H3/b18-14-.
What are the key properties of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one?
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 295.42 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135556893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).