ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate

C12H18O4 — CID 22887569

IUPACethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)C(=O)C1CCCCC1
InChIInChI=1S/C12H18O4/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h8-9,13H,2-7H2,1H3/b10-8+
InChIKeyNWOKEQYNKYTIMQ-CSKARUKUSA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds4

About ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate

ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate (PubChem CID 22887569) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
PubChem CID22887569
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)C(=O)C1CCCCC1
InChIInChI=1S/C12H18O4/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h8-9,13H,2-7H2,1H3/b10-8+
InChIKeyNWOKEQYNKYTIMQ-CSKARUKUSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate (CID 22887569) is ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C/O)C(=O)C1CCCCC1.
What is the InChIKey of ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate?
The InChIKey is NWOKEQYNKYTIMQ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h8-9,13H,2-7H2,1H3/b10-8+.
What are the key properties of ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate?
ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 22887569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).