methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate

C13H22O4 — CID 139249099

IUPACmethyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate
SMILESCOC(=O)/C=C(\CC(O)C1CCCCC1)OC
InChIInChI=1S/C13H22O4/c1-16-11(9-13(15)17-2)8-12(14)10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3/b11-9+
InChIKeyOTRRBJQVFZBSDL-PKNBQFBNSA-N
MW242.31 g/mol
LogP2.02
Rot. Bonds5

About methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate

methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate (PubChem CID 139249099) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate
PubChem CID139249099
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate
SMILESCOC(=O)/C=C(\CC(O)C1CCCCC1)OC
InChIInChI=1S/C13H22O4/c1-16-11(9-13(15)17-2)8-12(14)10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3/b11-9+
InChIKeyOTRRBJQVFZBSDL-PKNBQFBNSA-N
XLogP2.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate?
The IUPAC name of methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate (CID 139249099) is methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate.
What is the SMILES notation for methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate?
The canonical SMILES for methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate is COC(=O)/C=C(\CC(O)C1CCCCC1)OC.
What is the InChIKey of methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate?
The InChIKey is OTRRBJQVFZBSDL-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22O4/c1-16-11(9-13(15)17-2)8-12(14)10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3/b11-9+.
What are the key properties of methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate?
methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-cyclohexyl-5-hydroxy-3-methoxypent-2-enoate is sourced from PubChem (CID 139249099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).