methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate

C16H26O3 — CID 134900433

IUPACmethyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate
SMILESCCCCCCC#C/C(=C/COCC)CC(=O)OC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-15(12-13-19-5-2)14-16(17)18-3/h12H,4-9,13-14H2,1-3H3/b15-12-
InChIKeyRVFABWQDTDUIKN-QINSGFPZSA-N
MW266.38 g/mol
LogP3.49
Rot. Bonds9

About methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate

methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate (PubChem CID 134900433) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate.

Molecular Properties

Compound Namemethyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate
PubChem CID134900433
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate
SMILESCCCCCCC#C/C(=C/COCC)CC(=O)OC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-15(12-13-19-5-2)14-16(17)18-3/h12H,4-9,13-14H2,1-3H3/b15-12-
InChIKeyRVFABWQDTDUIKN-QINSGFPZSA-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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate?
The IUPAC name of methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate (CID 134900433) is methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate.
What is the SMILES notation for methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate?
The canonical SMILES for methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate is CCCCCCC#C/C(=C/COCC)CC(=O)OC.
What is the InChIKey of methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate?
The InChIKey is RVFABWQDTDUIKN-QINSGFPZSA-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/h12H,4-9,13-14H2,1-3H3/b15-12-.
What are the key properties of methyl (3E)-3-(2-ethoxyethylidene)undec-4-ynoate?
methyl (3E)-3-(2-ethoxyethylidene)undec-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 (3E)-3-(2-ethoxyethylidene)undec-4-ynoate is sourced from PubChem (CID 134900433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).