methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate

C14H14O6 — CID 10967834

IUPACmethyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
SMILESCOC(=O)C#CCOCC#CCOCC#CC(=O)OC
InChIInChI=1S/C14H14O6/c1-17-13(15)7-5-11-19-9-3-4-10-20-12-6-8-14(16)18-2/h9-12H2,1-2H3
InChIKeyLKNQUAHXEKLABS-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.62
Rot. Bonds4

About methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate

methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate (PubChem CID 10967834) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
PubChem CID10967834
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namemethyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
SMILESCOC(=O)C#CCOCC#CCOCC#CC(=O)OC
InChIInChI=1S/C14H14O6/c1-17-13(15)7-5-11-19-9-3-4-10-20-12-6-8-14(16)18-2/h9-12H2,1-2H3
InChIKeyLKNQUAHXEKLABS-UHFFFAOYSA-N
XLogP-0.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl acetylenedicarboxylate
CID 69803
Butylene glycol diacetate
CID 69410
Propargyl acetate
CID 69388
Ethyl 2-butynoate
CID 78043
Ethyl propiolate
CID 12182
2-Propyn-1-ol, 1-propanoate
CID 74735
1,4-Dipropyl 2-butynedioate
CID 305766
2-Butyne-1,4-diol, 1,4-diacetate
CID 74081
1,3-Diacetoxypropane
CID 69409
Ethyl hex-2-ynoate
CID 85329
Ethyl pent-2-yn-1-oate
CID 99169
But-3-yn-1-yl acetate
CID 3262842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate?
The IUPAC name of methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate (CID 10967834) is methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate.
What is the SMILES notation for methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate?
The canonical SMILES for methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate is COC(=O)C#CCOCC#CCOCC#CC(=O)OC.
What is the InChIKey of methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate?
The InChIKey is LKNQUAHXEKLABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-17-13(15)7-5-11-19-9-3-4-10-20-12-6-8-14(16)18-2/h9-12H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate?
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate has a molecular weight of 278.26 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate is sourced from PubChem (CID 10967834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).