methyl undeca-2,10-diynoate

C12H16O2 — CID 125474899

IUPACmethyl undeca-2,10-diynoate
SMILESC#CCCCCCCC#CC(=O)OC
InChIInChI=1S/C12H16O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-9H2,2H3
InChIKeyZIXIQUXZIFEVGZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.14
Rot. Bonds5

About methyl undeca-2,10-diynoate

methyl undeca-2,10-diynoate (PubChem CID 125474899) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl undeca-2,10-diynoate.

Molecular Properties

Compound Namemethyl undeca-2,10-diynoate
PubChem CID125474899
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl undeca-2,10-diynoate
SMILESC#CCCCCCCC#CC(=O)OC
InChIInChI=1S/C12H16O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-9H2,2H3
InChIKeyZIXIQUXZIFEVGZ-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl octa-2,7-diynoate
CID 11412468
dimethyl nona-2,7-diynedioate
CID 11858703
zinc methyl 6-iodohex-2-ynoate
CID 18347959
methyl 7-oxooct-2-ynoate
CID 10352074
methyl tetradec-13-en-2,8-diynoate
CID 10944315
methyl N-hex-5-ynylcarbamate
CID 103758218
10-methoxydec-2-ynoic acid
CID 134919071
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
trideca-6,12-diyn-2-one
CID 14736662
methyl 7-(benzenesulfonyl)hept-2-ynoate
CID 71392401
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209

Frequently Asked Questions

What is the IUPAC name of methyl undeca-2,10-diynoate?
The IUPAC name of methyl undeca-2,10-diynoate (CID 125474899) is methyl undeca-2,10-diynoate.
What is the SMILES notation for methyl undeca-2,10-diynoate?
The canonical SMILES for methyl undeca-2,10-diynoate is C#CCCCCCCC#CC(=O)OC.
What is the InChIKey of methyl undeca-2,10-diynoate?
The InChIKey is ZIXIQUXZIFEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-9H2,2H3.
What are the key properties of methyl undeca-2,10-diynoate?
methyl undeca-2,10-diynoate has a molecular weight of 192.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl undeca-2,10-diynoate is sourced from PubChem (CID 125474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).