methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate

C16H20O5 — CID 74329615

IUPACmethyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate
SMILESC=C(C(=O)OC)C(C=C1C(=O)C=CC1(C)O)CCC(C)=O
InChIInChI=1S/C16H20O5/c1-10(17)5-6-12(11(2)15(19)21-4)9-13-14(18)7-8-16(13,3)20/h7-9,12,20H,2,5-6H2,1,3-4H3
InChIKeyGMTOICFVSYRGDZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.52
Rot. Bonds6

About methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate

methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate (PubChem CID 74329615) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate
PubChem CID74329615
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate
SMILESC=C(C(=O)OC)C(C=C1C(=O)C=CC1(C)O)CCC(C)=O
InChIInChI=1S/C16H20O5/c1-10(17)5-6-12(11(2)15(19)21-4)9-13-14(18)7-8-16(13,3)20/h7-9,12,20H,2,5-6H2,1,3-4H3
InChIKeyGMTOICFVSYRGDZ-UHFFFAOYSA-N
XLogP1.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate?
The IUPAC name of methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate (CID 74329615) is methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate?
The canonical SMILES for methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate is C=C(C(=O)OC)C(C=C1C(=O)C=CC1(C)O)CCC(C)=O.
What is the InChIKey of methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate?
The InChIKey is GMTOICFVSYRGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-10(17)5-6-12(11(2)15(19)21-4)9-13-14(18)7-8-16(13,3)20/h7-9,12,20H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate?
methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate has a molecular weight of 292.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate is sourced from PubChem (CID 74329615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).