ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate

C16H26N2O3 — CID 154403069

IUPACethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(C=NN=C(C)CC1CCCCC1)=C(C)O
InChIInChI=1S/C16H26N2O3/c1-4-21-16(20)15(13(3)19)11-17-18-12(2)10-14-8-6-5-7-9-14/h11,14,19H,4-10H2,1-3H3
InChIKeyGUEFNPXXEGIAFM-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate

ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate (PubChem CID 154403069) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate
PubChem CID154403069
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(C=NN=C(C)CC1CCCCC1)=C(C)O
InChIInChI=1S/C16H26N2O3/c1-4-21-16(20)15(13(3)19)11-17-18-12(2)10-14-8-6-5-7-9-14/h11,14,19H,4-10H2,1-3H3
InChIKeyGUEFNPXXEGIAFM-UHFFFAOYSA-N
XLogP3.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl (Z)-3-amino-4-cyclopentylbut-2-enoate
CID 118440779
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
1-cyclohexyl-4-hydroxyhex-3-en-2-one
CID 140897680
hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177483286
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
CID 131720506
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
1-cyclohexadecylpropan-2-one
CID 175123721
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate (CID 154403069) is ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate is CCOC(=O)C(C=NN=C(C)CC1CCCCC1)=C(C)O.
What is the InChIKey of ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate?
The InChIKey is GUEFNPXXEGIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-21-16(20)15(13(3)19)11-17-18-12(2)10-14-8-6-5-7-9-14/h11,14,19H,4-10H2,1-3H3.
What are the key properties of ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate?
ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate has a molecular weight of 294.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 154403069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).