methyl (E)-7,8-dihydroxyoct-2-enoate

C9H16O4 — CID 15347118

IUPACmethyl (E)-7,8-dihydroxyoct-2-enoate
SMILESCOC(=O)/C=C/CCCC(O)CO
InChIInChI=1S/C9H16O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h4,6,8,10-11H,2-3,5,7H2,1H3/b6-4+
InChIKeyNPWUXQMLVKKZNZ-GQCTYLIASA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds6

About methyl (E)-7,8-dihydroxyoct-2-enoate

methyl (E)-7,8-dihydroxyoct-2-enoate (PubChem CID 15347118) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (E)-7,8-dihydroxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7,8-dihydroxyoct-2-enoate
PubChem CID15347118
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (E)-7,8-dihydroxyoct-2-enoate
SMILESCOC(=O)/C=C/CCCC(O)CO
InChIInChI=1S/C9H16O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h4,6,8,10-11H,2-3,5,7H2,1H3/b6-4+
InChIKeyNPWUXQMLVKKZNZ-GQCTYLIASA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-7,8-dihydroxyoct-2-enoate?
The IUPAC name of methyl (E)-7,8-dihydroxyoct-2-enoate (CID 15347118) is methyl (E)-7,8-dihydroxyoct-2-enoate.
What is the SMILES notation for methyl (E)-7,8-dihydroxyoct-2-enoate?
The canonical SMILES for methyl (E)-7,8-dihydroxyoct-2-enoate is COC(=O)/C=C/CCCC(O)CO.
What is the InChIKey of methyl (E)-7,8-dihydroxyoct-2-enoate?
The InChIKey is NPWUXQMLVKKZNZ-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h4,6,8,10-11H,2-3,5,7H2,1H3/b6-4+.
What are the key properties of methyl (E)-7,8-dihydroxyoct-2-enoate?
methyl (E)-7,8-dihydroxyoct-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7,8-dihydroxyoct-2-enoate is sourced from PubChem (CID 15347118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).