methyl 2,5-dihydroxyoct-6-ynoate

C9H14O4 — CID 88767586

IUPACmethyl 2,5-dihydroxyoct-6-ynoate
SMILESCC#CC(O)CCC(O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-3-4-7(10)5-6-8(11)9(12)13-2/h7-8,10-11H,5-6H2,1-2H3
InChIKeyKVDZJUJFUHKKPW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.32
Rot. Bonds4

About methyl 2,5-dihydroxyoct-6-ynoate

methyl 2,5-dihydroxyoct-6-ynoate (PubChem CID 88767586) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2,5-dihydroxyoct-6-ynoate.

Molecular Properties

Compound Namemethyl 2,5-dihydroxyoct-6-ynoate
PubChem CID88767586
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2,5-dihydroxyoct-6-ynoate
SMILESCC#CC(O)CCC(O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-3-4-7(10)5-6-8(11)9(12)13-2/h7-8,10-11H,5-6H2,1-2H3
InChIKeyKVDZJUJFUHKKPW-UHFFFAOYSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydroxyoct-6-ynoate?
The IUPAC name of methyl 2,5-dihydroxyoct-6-ynoate (CID 88767586) is methyl 2,5-dihydroxyoct-6-ynoate.
What is the SMILES notation for methyl 2,5-dihydroxyoct-6-ynoate?
The canonical SMILES for methyl 2,5-dihydroxyoct-6-ynoate is CC#CC(O)CCC(O)C(=O)OC.
What is the InChIKey of methyl 2,5-dihydroxyoct-6-ynoate?
The InChIKey is KVDZJUJFUHKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-7(10)5-6-8(11)9(12)13-2/h7-8,10-11H,5-6H2,1-2H3.
What are the key properties of methyl 2,5-dihydroxyoct-6-ynoate?
methyl 2,5-dihydroxyoct-6-ynoate has a molecular weight of 186.21 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydroxyoct-6-ynoate is sourced from PubChem (CID 88767586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).