dodeca-5,7-diynedioate

C12H12O4-2 — CID 7019580

IUPACdodeca-5,7-diynedioate
SMILESO=C([O-])CCCC#CC#CCCCC(=O)[O-]
InChIInChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)/p-2
InChIKeySVCWXPPYJQWHRS-UHFFFAOYSA-L
MW220.22 g/mol
LogP-1.17
Rot. Bonds6

About dodeca-5,7-diynedioate

dodeca-5,7-diynedioate (PubChem CID 7019580) has the molecular formula C12H12O4-2 and a molecular weight of 220.22 g/mol. Its IUPAC name is dodeca-5,7-diynedioate.

Molecular Properties

Compound Namedodeca-5,7-diynedioate
PubChem CID7019580
Molecular FormulaC12H12O4-2
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namedodeca-5,7-diynedioate
SMILESO=C([O-])CCCC#CC#CCCCC(=O)[O-]
InChIInChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)/p-2
InChIKeySVCWXPPYJQWHRS-UHFFFAOYSA-L
XLogP-1.17
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(octadeca-5,7-diynoate)
CID 21264952
strontium hexanedioate
CID 134687758
cadmium(2+);hexanedioate
CID 19376883
magnesium hexanedioate
CID 24074
cadmium(2+);pentanedioate
CID 19376914
bis(antimony(3+));tris(pentanedioate)
CID 19376891
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
calcium decanedioate
CID 11637296
disodium;pentanedioate;hydrochloride
CID 175525255
decanedioate dichloride
CID 21256251

Frequently Asked Questions

What is the IUPAC name of dodeca-5,7-diynedioate?
The IUPAC name of dodeca-5,7-diynedioate (CID 7019580) is dodeca-5,7-diynedioate.
What is the SMILES notation for dodeca-5,7-diynedioate?
The canonical SMILES for dodeca-5,7-diynedioate is O=C([O-])CCCC#CC#CCCCC(=O)[O-].
What is the InChIKey of dodeca-5,7-diynedioate?
The InChIKey is SVCWXPPYJQWHRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)/p-2.
What are the key properties of dodeca-5,7-diynedioate?
dodeca-5,7-diynedioate has a molecular weight of 220.22 g/mol, XLogP of -1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-5,7-diynedioate is sourced from PubChem (CID 7019580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).