dimethyl nona-2,7-diynedioate

C11H12O4 — CID 11858703

IUPACdimethyl nona-2,7-diynedioate
SMILESCOC(=O)C#CCCCC#CC(=O)OC
InChIInChI=1S/C11H12O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-5H2,1-2H3
InChIKeyZUARVALOAGVZPK-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.51
Rot. Bonds2

About dimethyl nona-2,7-diynedioate

dimethyl nona-2,7-diynedioate (PubChem CID 11858703) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is dimethyl nona-2,7-diynedioate.

Molecular Properties

Compound Namedimethyl nona-2,7-diynedioate
PubChem CID11858703
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namedimethyl nona-2,7-diynedioate
SMILESCOC(=O)C#CCCCC#CC(=O)OC
InChIInChI=1S/C11H12O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-5H2,1-2H3
InChIKeyZUARVALOAGVZPK-UHFFFAOYSA-N
XLogP0.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
zinc methyl 6-iodohex-2-ynoate
CID 18347959
methyl 7-oxooct-2-ynoate
CID 10352074
methyl undeca-2,10-diynoate
CID 125474899
methyl tetradec-13-en-2,8-diynoate
CID 10944315
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
methyl 7-(benzenesulfonyl)hept-2-ynoate
CID 71392401
methyl 5-piperidin-1-ylpent-2-ynoate
CID 117265692
methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate
CID 102345308
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666

Frequently Asked Questions

What is the IUPAC name of dimethyl nona-2,7-diynedioate?
The IUPAC name of dimethyl nona-2,7-diynedioate (CID 11858703) is dimethyl nona-2,7-diynedioate.
What is the SMILES notation for dimethyl nona-2,7-diynedioate?
The canonical SMILES for dimethyl nona-2,7-diynedioate is COC(=O)C#CCCCC#CC(=O)OC.
What is the InChIKey of dimethyl nona-2,7-diynedioate?
The InChIKey is ZUARVALOAGVZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-5H2,1-2H3.
What are the key properties of dimethyl nona-2,7-diynedioate?
dimethyl nona-2,7-diynedioate has a molecular weight of 208.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl nona-2,7-diynedioate is sourced from PubChem (CID 11858703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).