(Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate

C10H10O6-2 — CID 54675853

IUPAC(Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
SMILESCC(C)C(=O)/C=C\C(C(=O)[O-])=C(\[O-])C(=O)O
InChIInChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3-,8-6-
InChIKeyQIADQBIXDULDTJ-XYMCEGRYSA-L
MW226.18 g/mol
LogP-1.78
Rot. Bonds5

About (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate

(Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate (PubChem CID 54675853) has the molecular formula C10H10O6-2 and a molecular weight of 226.18 g/mol. Its IUPAC name is (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate.

Molecular Properties

Compound Name(Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
PubChem CID54675853
Molecular FormulaC10H10O6-2
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name(Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
SMILESCC(C)C(=O)/C=C\C(C(=O)[O-])=C(\[O-])C(=O)O
InChIInChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3-,8-6-
InChIKeyQIADQBIXDULDTJ-XYMCEGRYSA-L
XLogP-1.78
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
The IUPAC name of (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate (CID 54675853) is (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate.
What is the SMILES notation for (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
The canonical SMILES for (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate is CC(C)C(=O)/C=C\C(C(=O)[O-])=C(\[O-])C(=O)O.
What is the InChIKey of (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
The InChIKey is QIADQBIXDULDTJ-XYMCEGRYSA-L. The full InChI is InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3-,8-6-.
What are the key properties of (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate?
(Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate has a molecular weight of 226.18 g/mol, XLogP of -1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate is sourced from PubChem (CID 54675853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).