methyl 3-formyl-3-hydroxyhex-5-enoate

C8H12O4 — CID 173111873

IUPACmethyl 3-formyl-3-hydroxyhex-5-enoate
SMILESC=CCC(O)(C=O)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-3-4-8(11,6-9)5-7(10)12-2/h3,6,11H,1,4-5H2,2H3
InChIKeyBOPQIKFMTAJMKU-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.06
Rot. Bonds5

About methyl 3-formyl-3-hydroxyhex-5-enoate

methyl 3-formyl-3-hydroxyhex-5-enoate (PubChem CID 173111873) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-formyl-3-hydroxyhex-5-enoate.

Molecular Properties

Compound Namemethyl 3-formyl-3-hydroxyhex-5-enoate
PubChem CID173111873
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 3-formyl-3-hydroxyhex-5-enoate
SMILESC=CCC(O)(C=O)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-3-4-8(11,6-9)5-7(10)12-2/h3,6,11H,1,4-5H2,2H3
InChIKeyBOPQIKFMTAJMKU-UHFFFAOYSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-3-hydroxyhex-5-enoate?
The IUPAC name of methyl 3-formyl-3-hydroxyhex-5-enoate (CID 173111873) is methyl 3-formyl-3-hydroxyhex-5-enoate.
What is the SMILES notation for methyl 3-formyl-3-hydroxyhex-5-enoate?
The canonical SMILES for methyl 3-formyl-3-hydroxyhex-5-enoate is C=CCC(O)(C=O)CC(=O)OC.
What is the InChIKey of methyl 3-formyl-3-hydroxyhex-5-enoate?
The InChIKey is BOPQIKFMTAJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-8(11,6-9)5-7(10)12-2/h3,6,11H,1,4-5H2,2H3.
What are the key properties of methyl 3-formyl-3-hydroxyhex-5-enoate?
methyl 3-formyl-3-hydroxyhex-5-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-3-hydroxyhex-5-enoate is sourced from PubChem (CID 173111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).