methyl 7-deuterio-3-oxohept-6-ynoate

C8H10O3 — CID 10702039

IUPACmethyl 7-deuterio-3-oxohept-6-ynoate
SMILES[2H]C#CCCC(=O)CC(=O)OC
InChIInChI=1S/C8H10O3/c1-3-4-5-7(9)6-8(10)11-2/h1H,4-6H2,2H3/i1D
InChIKeyHSZWYTRZAPFGTG-MICDWDOJSA-N
MW155.17 g/mol
LogP0.53
Rot. Bonds4

About methyl 7-deuterio-3-oxohept-6-ynoate

methyl 7-deuterio-3-oxohept-6-ynoate (PubChem CID 10702039) has the molecular formula C8H10O3 and a molecular weight of 155.17 g/mol. Its IUPAC name is methyl 7-deuterio-3-oxohept-6-ynoate.

Molecular Properties

Compound Namemethyl 7-deuterio-3-oxohept-6-ynoate
PubChem CID10702039
Molecular FormulaC8H10O3
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Namemethyl 7-deuterio-3-oxohept-6-ynoate
SMILES[2H]C#CCCC(=O)CC(=O)OC
InChIInChI=1S/C8H10O3/c1-3-4-5-7(9)6-8(10)11-2/h1H,4-6H2,2H3/i1D
InChIKeyHSZWYTRZAPFGTG-MICDWDOJSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-deuterio-3-oxohept-6-ynoate?
The IUPAC name of methyl 7-deuterio-3-oxohept-6-ynoate (CID 10702039) is methyl 7-deuterio-3-oxohept-6-ynoate.
What is the SMILES notation for methyl 7-deuterio-3-oxohept-6-ynoate?
The canonical SMILES for methyl 7-deuterio-3-oxohept-6-ynoate is [2H]C#CCCC(=O)CC(=O)OC.
What is the InChIKey of methyl 7-deuterio-3-oxohept-6-ynoate?
The InChIKey is HSZWYTRZAPFGTG-MICDWDOJSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-4-5-7(9)6-8(10)11-2/h1H,4-6H2,2H3/i1D.
What are the key properties of methyl 7-deuterio-3-oxohept-6-ynoate?
methyl 7-deuterio-3-oxohept-6-ynoate has a molecular weight of 155.17 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-deuterio-3-oxohept-6-ynoate is sourced from PubChem (CID 10702039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).