methyl (E)-8-hydroxyoct-3-enoate

C9H16O3 — CID 10080839

IUPACmethyl (E)-8-hydroxyoct-3-enoate
SMILESCOC(=O)C/C=C/CCCCO
InChIInChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h3,5,10H,2,4,6-8H2,1H3/b5-3+
InChIKeyINTARIWVFKEEAE-HWKANZROSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds6

About methyl (E)-8-hydroxyoct-3-enoate

methyl (E)-8-hydroxyoct-3-enoate (PubChem CID 10080839) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-8-hydroxyoct-3-enoate.

Molecular Properties

Compound Namemethyl (E)-8-hydroxyoct-3-enoate
PubChem CID10080839
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-8-hydroxyoct-3-enoate
SMILESCOC(=O)C/C=C/CCCCO
InChIInChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h3,5,10H,2,4,6-8H2,1H3/b5-3+
InChIKeyINTARIWVFKEEAE-HWKANZROSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-hydroxyoct-3-enoate?
The IUPAC name of methyl (E)-8-hydroxyoct-3-enoate (CID 10080839) is methyl (E)-8-hydroxyoct-3-enoate.
What is the SMILES notation for methyl (E)-8-hydroxyoct-3-enoate?
The canonical SMILES for methyl (E)-8-hydroxyoct-3-enoate is COC(=O)C/C=C/CCCCO.
What is the InChIKey of methyl (E)-8-hydroxyoct-3-enoate?
The InChIKey is INTARIWVFKEEAE-HWKANZROSA-N. The full InChI is InChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h3,5,10H,2,4,6-8H2,1H3/b5-3+.
What are the key properties of methyl (E)-8-hydroxyoct-3-enoate?
methyl (E)-8-hydroxyoct-3-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-hydroxyoct-3-enoate is sourced from PubChem (CID 10080839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).