methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate

C15H14O4 — CID 141334841

IUPACmethyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate
SMILESC#CCC(CC(=O)C=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H14O4/c1-3-4-13(9-14(17)10-16)11-5-7-12(8-6-11)15(18)19-2/h1,5-8,10,13H,4,9H2,2H3
InChIKeyNZLLTCVCQZXZBR-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.74
Rot. Bonds6

About methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate

methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate (PubChem CID 141334841) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate
PubChem CID141334841
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Namemethyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate
SMILESC#CCC(CC(=O)C=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H14O4/c1-3-4-13(9-14(17)10-16)11-5-7-12(8-6-11)15(18)19-2/h1,5-8,10,13H,4,9H2,2H3
InChIKeyNZLLTCVCQZXZBR-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 14054768
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate?
The IUPAC name of methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate (CID 141334841) is methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate.
What is the SMILES notation for methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate?
The canonical SMILES for methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate is C#CCC(CC(=O)C=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate?
The InChIKey is NZLLTCVCQZXZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-4-13(9-14(17)10-16)11-5-7-12(8-6-11)15(18)19-2/h1,5-8,10,13H,4,9H2,2H3.
What are the key properties of methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate?
methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate has a molecular weight of 258.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate is sourced from PubChem (CID 141334841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).