methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate

C13H18O3 — CID 15885344

IUPACmethyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate
SMILESCOC(=O)C#CCOC1/C=C\CCCCC1
InChIInChI=1S/C13H18O3/c1-15-13(14)10-7-11-16-12-8-5-3-2-4-6-9-12/h5,8,12H,2-4,6,9,11H2,1H3/b8-5-
InChIKeyNRCLWOLMPJSWHO-YVMONPNESA-N
MW222.28 g/mol
LogP2.07
Rot. Bonds2

About methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate

methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate (PubChem CID 15885344) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate
PubChem CID15885344
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate
SMILESCOC(=O)C#CCOC1/C=C\CCCCC1
InChIInChI=1S/C13H18O3/c1-15-13(14)10-7-11-16-12-8-5-3-2-4-6-9-12/h5,8,12H,2-4,6,9,11H2,1H3/b8-5-
InChIKeyNRCLWOLMPJSWHO-YVMONPNESA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate?
The IUPAC name of methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate (CID 15885344) is methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate.
What is the SMILES notation for methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate?
The canonical SMILES for methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate is COC(=O)C#CCOC1/C=C\CCCCC1.
What is the InChIKey of methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate?
The InChIKey is NRCLWOLMPJSWHO-YVMONPNESA-N. The full InChI is InChI=1S/C13H18O3/c1-15-13(14)10-7-11-16-12-8-5-3-2-4-6-9-12/h5,8,12H,2-4,6,9,11H2,1H3/b8-5-.
What are the key properties of methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate?
methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate has a molecular weight of 222.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2Z)-cyclooct-2-en-1-yl]oxybut-2-ynoate is sourced from PubChem (CID 15885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).