methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate

C11H17NO3 — CID 98558427

IUPACmethyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CCC/C(=N\O)C1
InChIInChI=1S/C11H17NO3/c1-3-6-11(10(13)15-2)7-4-5-9(8-11)12-14/h3,14H,1,4-8H2,2H3/b12-9+/t11-/m1/s1
InChIKeyYLWNKHDFCZWLNK-LWMMSDEHSA-N
MW211.26 g/mol
LogP2.13
Rot. Bonds3

About methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate

methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 98558427) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID98558427
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CCC/C(=N\O)C1
InChIInChI=1S/C11H17NO3/c1-3-6-11(10(13)15-2)7-4-5-9(8-11)12-14/h3,14H,1,4-8H2,2H3/b12-9+/t11-/m1/s1
InChIKeyYLWNKHDFCZWLNK-LWMMSDEHSA-N
XLogP2.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate
CID 5465389
Methyl 1-allyl-3-(hydroxyimino)cyclohexanecarboxylate
CID 9571351
Methyl (3s,6z)-6-hydroxyimino-3-(prop-1-en-2-yl)heptanoate
CID 129759055
ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate
CID 10989553
ethyl (2E)-2-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate
CID 121016034
(2E)-2-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 146317117
Methyl 3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate
CID 372312
methyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]hept-6-enoate
CID 10559916
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-pent-4-enyloxolan-2-one
CID 10774856
ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate
CID 10800026
ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate
CID 11172817
ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate
CID 11206886

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate (CID 98558427) is methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@@]1(C(=O)OC)CCC/C(=N\O)C1.
What is the InChIKey of methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is YLWNKHDFCZWLNK-LWMMSDEHSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-6-11(10(13)15-2)7-4-5-9(8-11)12-14/h3,14H,1,4-8H2,2H3/b12-9+/t11-/m1/s1.
What are the key properties of methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate?
methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3E)-3-hydroxyimino-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 98558427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).