methyl 3,5-diformyloxy-7-oxohept-2-enoate

C10H12O7 — CID 54133292

IUPACmethyl 3,5-diformyloxy-7-oxohept-2-enoate
SMILESCOC(=O)C=C(CC(CC=O)OC=O)OC=O
InChIInChI=1S/C10H12O7/c1-15-10(14)5-9(17-7-13)4-8(2-3-11)16-6-12/h3,5-8H,2,4H2,1H3
InChIKeyNVWLDONODGOGOU-UHFFFAOYSA-N
MW244.20 g/mol
LogP-0.26
Rot. Bonds9

About methyl 3,5-diformyloxy-7-oxohept-2-enoate

methyl 3,5-diformyloxy-7-oxohept-2-enoate (PubChem CID 54133292) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is methyl 3,5-diformyloxy-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl 3,5-diformyloxy-7-oxohept-2-enoate
PubChem CID54133292
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Namemethyl 3,5-diformyloxy-7-oxohept-2-enoate
SMILESCOC(=O)C=C(CC(CC=O)OC=O)OC=O
InChIInChI=1S/C10H12O7/c1-15-10(14)5-9(17-7-13)4-8(2-3-11)16-6-12/h3,5-8H,2,4H2,1H3
InChIKeyNVWLDONODGOGOU-UHFFFAOYSA-N
XLogP-0.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diformyloxy-7-oxohept-2-enoate?
The IUPAC name of methyl 3,5-diformyloxy-7-oxohept-2-enoate (CID 54133292) is methyl 3,5-diformyloxy-7-oxohept-2-enoate.
What is the SMILES notation for methyl 3,5-diformyloxy-7-oxohept-2-enoate?
The canonical SMILES for methyl 3,5-diformyloxy-7-oxohept-2-enoate is COC(=O)C=C(CC(CC=O)OC=O)OC=O.
What is the InChIKey of methyl 3,5-diformyloxy-7-oxohept-2-enoate?
The InChIKey is NVWLDONODGOGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-15-10(14)5-9(17-7-13)4-8(2-3-11)16-6-12/h3,5-8H,2,4H2,1H3.
What are the key properties of methyl 3,5-diformyloxy-7-oxohept-2-enoate?
methyl 3,5-diformyloxy-7-oxohept-2-enoate has a molecular weight of 244.20 g/mol, XLogP of -0.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diformyloxy-7-oxohept-2-enoate is sourced from PubChem (CID 54133292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).