methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate

C8H10O4 — CID 15977577

IUPACmethyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate
SMILESC#CCC(C(=O)OC)=C(O)OC
InChIInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,9H,5H2,2-3H3
InChIKeyKWMFAQBZBQSSFM-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.60
Rot. Bonds3

About methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate

methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate (PubChem CID 15977577) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate
PubChem CID15977577
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate
SMILESC#CCC(C(=O)OC)=C(O)OC
InChIInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,9H,5H2,2-3H3
InChIKeyKWMFAQBZBQSSFM-UHFFFAOYSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate?
The IUPAC name of methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate (CID 15977577) is methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate.
What is the SMILES notation for methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate?
The canonical SMILES for methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate is C#CCC(C(=O)OC)=C(O)OC.
What is the InChIKey of methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate?
The InChIKey is KWMFAQBZBQSSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,9H,5H2,2-3H3.
What are the key properties of methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate?
methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate has a molecular weight of 170.16 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate is sourced from PubChem (CID 15977577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).