methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate

C16H26O3 — CID 134981441

IUPACmethyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate
SMILESCCCCCCC#C/C(=C/C(=O)OC)CCOCC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-15(12-13-19-5-2)14-16(17)18-3/h14H,4-9,12-13H2,1-3H3/b15-14-
InChIKeyDZIQVJNFHXPAFE-PFONDFGASA-N
MW266.38 g/mol
LogP3.49
Rot. Bonds9

About methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate

methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate (PubChem CID 134981441) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate
PubChem CID134981441
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate
SMILESCCCCCCC#C/C(=C/C(=O)OC)CCOCC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-15(12-13-19-5-2)14-16(17)18-3/h14H,4-9,12-13H2,1-3H3/b15-14-
InChIKeyDZIQVJNFHXPAFE-PFONDFGASA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate?
The IUPAC name of methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate (CID 134981441) is methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate?
The canonical SMILES for methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate is CCCCCCC#C/C(=C/C(=O)OC)CCOCC.
What is the InChIKey of methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate?
The InChIKey is DZIQVJNFHXPAFE-PFONDFGASA-N. The full InChI is InChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-15(12-13-19-5-2)14-16(17)18-3/h14H,4-9,12-13H2,1-3H3/b15-14-.
What are the key properties of methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate?
methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate has a molecular weight of 266.38 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-ethoxyethyl)undec-2-en-4-ynoate is sourced from PubChem (CID 134981441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).