bis(6-cyanohex-3-yn-2-yl) butanedioate

C18H20N2O4 — CID 88616804

IUPACbis(6-cyanohex-3-yn-2-yl) butanedioate
SMILESCC(C#CCCC#N)OC(=O)CCC(=O)OC(C)C#CCCC#N
InChIInChI=1S/C18H20N2O4/c1-15(9-5-3-7-13-19)23-17(21)11-12-18(22)24-16(2)10-6-4-8-14-20/h15-16H,3-4,7-8,11-12H2,1-2H3
InChIKeyKNJMSBPGBNVYMW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.24
Rot. Bonds7

About bis(6-cyanohex-3-yn-2-yl) butanedioate

bis(6-cyanohex-3-yn-2-yl) butanedioate (PubChem CID 88616804) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is bis(6-cyanohex-3-yn-2-yl) butanedioate.

Molecular Properties

Compound Namebis(6-cyanohex-3-yn-2-yl) butanedioate
PubChem CID88616804
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebis(6-cyanohex-3-yn-2-yl) butanedioate
SMILESCC(C#CCCC#N)OC(=O)CCC(=O)OC(C)C#CCCC#N
InChIInChI=1S/C18H20N2O4/c1-15(9-5-3-7-13-19)23-17(21)11-12-18(22)24-16(2)10-6-4-8-14-20/h15-16H,3-4,7-8,11-12H2,1-2H3
InChIKeyKNJMSBPGBNVYMW-UHFFFAOYSA-N
XLogP2.24
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate
CID 88550911
6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid
CID 88549618
4-(6-cyano-2-methylhex-3-yn-2-yl)oxy-4-oxobutanoic acid
CID 88616855
1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
CID 88616819
methyl 16-cyanohexadecanoate
CID 86171484
oct-3-yn-2-yl (E)-but-2-enoate
CID 102254043
4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
CID 88616839
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
(2-cyanoacetyl) 2-methylpropanoate
CID 20849919

Frequently Asked Questions

What is the IUPAC name of bis(6-cyanohex-3-yn-2-yl) butanedioate?
The IUPAC name of bis(6-cyanohex-3-yn-2-yl) butanedioate (CID 88616804) is bis(6-cyanohex-3-yn-2-yl) butanedioate.
What is the SMILES notation for bis(6-cyanohex-3-yn-2-yl) butanedioate?
The canonical SMILES for bis(6-cyanohex-3-yn-2-yl) butanedioate is CC(C#CCCC#N)OC(=O)CCC(=O)OC(C)C#CCCC#N.
What is the InChIKey of bis(6-cyanohex-3-yn-2-yl) butanedioate?
The InChIKey is KNJMSBPGBNVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-15(9-5-3-7-13-19)23-17(21)11-12-18(22)24-16(2)10-6-4-8-14-20/h15-16H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of bis(6-cyanohex-3-yn-2-yl) butanedioate?
bis(6-cyanohex-3-yn-2-yl) butanedioate has a molecular weight of 328.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-cyanohex-3-yn-2-yl) butanedioate is sourced from PubChem (CID 88616804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).