methyl (E)-2-hydroxyoct-4-enoate

C9H16O3 — CID 19751825

IUPACmethyl (E)-2-hydroxyoct-4-enoate
SMILESCCC/C=C/CC(O)C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-5-6-7-8(10)9(11)12-2/h5-6,8,10H,3-4,7H2,1-2H3/b6-5+
InChIKeySCKLVLQWIIQKCV-AATRIKPKSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About methyl (E)-2-hydroxyoct-4-enoate

methyl (E)-2-hydroxyoct-4-enoate (PubChem CID 19751825) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-2-hydroxyoct-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxyoct-4-enoate
PubChem CID19751825
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-2-hydroxyoct-4-enoate
SMILESCCC/C=C/CC(O)C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-5-6-7-8(10)9(11)12-2/h5-6,8,10H,3-4,7H2,1-2H3/b6-5+
InChIKeySCKLVLQWIIQKCV-AATRIKPKSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxyoct-4-enoate?
The IUPAC name of methyl (E)-2-hydroxyoct-4-enoate (CID 19751825) is methyl (E)-2-hydroxyoct-4-enoate.
What is the SMILES notation for methyl (E)-2-hydroxyoct-4-enoate?
The canonical SMILES for methyl (E)-2-hydroxyoct-4-enoate is CCC/C=C/CC(O)C(=O)OC.
What is the InChIKey of methyl (E)-2-hydroxyoct-4-enoate?
The InChIKey is SCKLVLQWIIQKCV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-7-8(10)9(11)12-2/h5-6,8,10H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of methyl (E)-2-hydroxyoct-4-enoate?
methyl (E)-2-hydroxyoct-4-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxyoct-4-enoate is sourced from PubChem (CID 19751825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).