bis(5-cyano-2-methylpentan-2-yl) hexanedioate

C20H32N2O4 — CID 88549820

IUPACbis(5-cyano-2-methylpentan-2-yl) hexanedioate
SMILESCC(C)(CCCC#N)OC(=O)CCCCC(=O)OC(C)(C)CCCC#N
InChIInChI=1S/C20H32N2O4/c1-19(2,13-7-9-15-21)25-17(23)11-5-6-12-18(24)26-20(3,4)14-8-10-16-22/h5-14H2,1-4H3
InChIKeySMNLQUOZYMQGDE-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.58
Rot. Bonds13

About bis(5-cyano-2-methylpentan-2-yl) hexanedioate

bis(5-cyano-2-methylpentan-2-yl) hexanedioate (PubChem CID 88549820) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is bis(5-cyano-2-methylpentan-2-yl) hexanedioate.

Molecular Properties

Compound Namebis(5-cyano-2-methylpentan-2-yl) hexanedioate
PubChem CID88549820
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Namebis(5-cyano-2-methylpentan-2-yl) hexanedioate
SMILESCC(C)(CCCC#N)OC(=O)CCCCC(=O)OC(C)(C)CCCC#N
InChIInChI=1S/C20H32N2O4/c1-19(2,13-7-9-15-21)25-17(23)11-5-6-12-18(24)26-20(3,4)14-8-10-16-22/h5-14H2,1-4H3
InChIKeySMNLQUOZYMQGDE-UHFFFAOYSA-N
XLogP4.58
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 16-cyanohexadecanoate
CID 86171484
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
4-cyanobutyl 5-cyanopentanoate
CID 88549953
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
5-hydroxy-5-methylhexanenitrile
CID 19885706
5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
CID 90745172
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564

Frequently Asked Questions

What is the IUPAC name of bis(5-cyano-2-methylpentan-2-yl) hexanedioate?
The IUPAC name of bis(5-cyano-2-methylpentan-2-yl) hexanedioate (CID 88549820) is bis(5-cyano-2-methylpentan-2-yl) hexanedioate.
What is the SMILES notation for bis(5-cyano-2-methylpentan-2-yl) hexanedioate?
The canonical SMILES for bis(5-cyano-2-methylpentan-2-yl) hexanedioate is CC(C)(CCCC#N)OC(=O)CCCCC(=O)OC(C)(C)CCCC#N.
What is the InChIKey of bis(5-cyano-2-methylpentan-2-yl) hexanedioate?
The InChIKey is SMNLQUOZYMQGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-19(2,13-7-9-15-21)25-17(23)11-5-6-12-18(24)26-20(3,4)14-8-10-16-22/h5-14H2,1-4H3.
What are the key properties of bis(5-cyano-2-methylpentan-2-yl) hexanedioate?
bis(5-cyano-2-methylpentan-2-yl) hexanedioate has a molecular weight of 364.49 g/mol, XLogP of 4.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-cyano-2-methylpentan-2-yl) hexanedioate is sourced from PubChem (CID 88549820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).