methyl tetradec-13-en-2,8-diynoate

C15H20O2 — CID 10944315

IUPACmethyl tetradec-13-en-2,8-diynoate
SMILESC=CCCCC#CCCCCC#CC(=O)OC
InChIInChI=1S/C15H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3H,1,4-6,9-12H2,2H3
InChIKeyDEDQKDPPYRHRMD-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.08
Rot. Bonds6

About methyl tetradec-13-en-2,8-diynoate

methyl tetradec-13-en-2,8-diynoate (PubChem CID 10944315) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl tetradec-13-en-2,8-diynoate.

Molecular Properties

Compound Namemethyl tetradec-13-en-2,8-diynoate
PubChem CID10944315
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namemethyl tetradec-13-en-2,8-diynoate
SMILESC=CCCCC#CCCCCC#CC(=O)OC
InChIInChI=1S/C15H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3H,1,4-6,9-12H2,2H3
InChIKeyDEDQKDPPYRHRMD-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

dimethyl nona-2,7-diynedioate
CID 11858703
methyl undeca-2,10-diynoate
CID 125474899
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
zinc methyl 6-iodohex-2-ynoate
CID 18347959
methyl octa-2,7-diynoate
CID 11412468
undec-10-en-2-ynoic acid
CID 134988381
methyl 7-oxooct-2-ynoate
CID 10352074
non-1-en-6-yne
CID 56979748
methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate
CID 175884109
methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate
CID 11809857
hex-5-enenitrile;methyl hex-5-enoate
CID 88843727
methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate
CID 10914981

Frequently Asked Questions

What is the IUPAC name of methyl tetradec-13-en-2,8-diynoate?
The IUPAC name of methyl tetradec-13-en-2,8-diynoate (CID 10944315) is methyl tetradec-13-en-2,8-diynoate.
What is the SMILES notation for methyl tetradec-13-en-2,8-diynoate?
The canonical SMILES for methyl tetradec-13-en-2,8-diynoate is C=CCCCC#CCCCCC#CC(=O)OC.
What is the InChIKey of methyl tetradec-13-en-2,8-diynoate?
The InChIKey is DEDQKDPPYRHRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3H,1,4-6,9-12H2,2H3.
What are the key properties of methyl tetradec-13-en-2,8-diynoate?
methyl tetradec-13-en-2,8-diynoate has a molecular weight of 232.32 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tetradec-13-en-2,8-diynoate is sourced from PubChem (CID 10944315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).