methyl 4-methoxyhex-4-en-2-ynoate

C8H10O3 — CID 76579433

IUPACmethyl 4-methoxyhex-4-en-2-ynoate
SMILESCC=C(C#CC(=O)OC)OC
InChIInChI=1S/C8H10O3/c1-4-7(10-2)5-6-8(9)11-3/h4H,1-3H3
InChIKeyXEEFHPITVIFLNC-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.71
Rot. Bonds1

About methyl 4-methoxyhex-4-en-2-ynoate

methyl 4-methoxyhex-4-en-2-ynoate (PubChem CID 76579433) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 4-methoxyhex-4-en-2-ynoate.

Molecular Properties

Compound Namemethyl 4-methoxyhex-4-en-2-ynoate
PubChem CID76579433
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 4-methoxyhex-4-en-2-ynoate
SMILESCC=C(C#CC(=O)OC)OC
InChIInChI=1S/C8H10O3/c1-4-7(10-2)5-6-8(9)11-3/h4H,1-3H3
InChIKeyXEEFHPITVIFLNC-UHFFFAOYSA-N
XLogP0.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 12951414
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
1-O-methyl 4-O-pentyl but-2-ynedioate
CID 87458467
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
CID 102087739
methyl 3-cyanoprop-2-ynoate
CID 18936148
methyl 4-(trifluoromethyl)pent-4-en-2-ynoate
CID 166449226
methyl 4-hydroxypent-2-ynoate
CID 10396859
dimethyl nona-2,7-diynedioate
CID 11858703
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
methyl 6-ethyl-4-oxooct-2-ynoate
CID 15283523
trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate
CID 11425258
dimethyl but-2-ynediperoxoate
CID 123222506

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxyhex-4-en-2-ynoate?
The IUPAC name of methyl 4-methoxyhex-4-en-2-ynoate (CID 76579433) is methyl 4-methoxyhex-4-en-2-ynoate.
What is the SMILES notation for methyl 4-methoxyhex-4-en-2-ynoate?
The canonical SMILES for methyl 4-methoxyhex-4-en-2-ynoate is CC=C(C#CC(=O)OC)OC.
What is the InChIKey of methyl 4-methoxyhex-4-en-2-ynoate?
The InChIKey is XEEFHPITVIFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-7(10-2)5-6-8(9)11-3/h4H,1-3H3.
What are the key properties of methyl 4-methoxyhex-4-en-2-ynoate?
methyl 4-methoxyhex-4-en-2-ynoate has a molecular weight of 154.16 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxyhex-4-en-2-ynoate is sourced from PubChem (CID 76579433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).