methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate

C15H14O2 — CID 163075194

IUPACmethyl tetradeca-2,4,6,12-tetraen-8,10-diynoate
SMILESCC=CC#CC#CC=CC=CC=CC(=O)OC
InChIInChI=1S/C15H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-4,9-14H,1-2H3
InChIKeyVTWQBDRIAQOYJJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.41
Rot. Bonds3

About methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate

methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate (PubChem CID 163075194) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate.

Molecular Properties

Compound Namemethyl tetradeca-2,4,6,12-tetraen-8,10-diynoate
PubChem CID163075194
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Namemethyl tetradeca-2,4,6,12-tetraen-8,10-diynoate
SMILESCC=CC#CC#CC=CC=CC=CC(=O)OC
InChIInChI=1S/C15H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-4,9-14H,1-2H3
InChIKeyVTWQBDRIAQOYJJ-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
Allyl sorbate
CID 6435833
Propyl sorbate
CID 5368950
Crotonic anhydride
CID 6049834
2,4-Hexadienoic acid, 1-methylethyl ester
CID 5368972
trans-Dehydromatricaria ester
CID 5281146
Methyl isocrotonate
CID 643800
2-Butenoic acid, 1,1'-anhydride
CID 12189
Butyl sorbate
CID 5369076
Ethyl hexa-2,4-dienoate
CID 16970

Frequently Asked Questions

What is the IUPAC name of methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate?
The IUPAC name of methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate (CID 163075194) is methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate.
What is the SMILES notation for methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate?
The canonical SMILES for methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate is CC=CC#CC#CC=CC=CC=CC(=O)OC.
What is the InChIKey of methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate?
The InChIKey is VTWQBDRIAQOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-4,9-14H,1-2H3.
What are the key properties of methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate?
methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate has a molecular weight of 226.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tetradeca-2,4,6,12-tetraen-8,10-diynoate is sourced from PubChem (CID 163075194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).