dicyclohexyl 2,3-dicyano-2-methylbutanedioate

C19H26N2O4 — CID 174664910

IUPACdicyclohexyl 2,3-dicyano-2-methylbutanedioate
SMILESCC(C#N)(C(=O)OC1CCCCC1)C(C#N)C(=O)OC1CCCCC1
InChIInChI=1S/C19H26N2O4/c1-19(13-21,18(23)25-15-10-6-3-7-11-15)16(12-20)17(22)24-14-8-4-2-5-9-14/h14-16H,2-11H2,1H3
InChIKeyFXFGXPLAPMQYJQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.41
Rot. Bonds5

About dicyclohexyl 2,3-dicyano-2-methylbutanedioate

dicyclohexyl 2,3-dicyano-2-methylbutanedioate (PubChem CID 174664910) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is dicyclohexyl 2,3-dicyano-2-methylbutanedioate.

Molecular Properties

Compound Namedicyclohexyl 2,3-dicyano-2-methylbutanedioate
PubChem CID174664910
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namedicyclohexyl 2,3-dicyano-2-methylbutanedioate
SMILESCC(C#N)(C(=O)OC1CCCCC1)C(C#N)C(=O)OC1CCCCC1
InChIInChI=1S/C19H26N2O4/c1-19(13-21,18(23)25-15-10-6-3-7-11-15)16(12-20)17(22)24-14-8-4-2-5-9-14/h14-16H,2-11H2,1H3
InChIKeyFXFGXPLAPMQYJQ-UHFFFAOYSA-N
XLogP3.41
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate
CID 174598991
cyclohexyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 155589409
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
dicyclohexyl 2-(2-cyanoethyl)propanedioate
CID 130210162
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
cyclohexyl 2-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propanoate
CID 145213360
cyclopentyl 3-amino-2-chloro-2-methylpropanoate
CID 175628072
cyclododecyl 2-cyanoprop-2-enoate
CID 139637208

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2,3-dicyano-2-methylbutanedioate?
The IUPAC name of dicyclohexyl 2,3-dicyano-2-methylbutanedioate (CID 174664910) is dicyclohexyl 2,3-dicyano-2-methylbutanedioate.
What is the SMILES notation for dicyclohexyl 2,3-dicyano-2-methylbutanedioate?
The canonical SMILES for dicyclohexyl 2,3-dicyano-2-methylbutanedioate is CC(C#N)(C(=O)OC1CCCCC1)C(C#N)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2,3-dicyano-2-methylbutanedioate?
The InChIKey is FXFGXPLAPMQYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(13-21,18(23)25-15-10-6-3-7-11-15)16(12-20)17(22)24-14-8-4-2-5-9-14/h14-16H,2-11H2,1H3.
What are the key properties of dicyclohexyl 2,3-dicyano-2-methylbutanedioate?
dicyclohexyl 2,3-dicyano-2-methylbutanedioate has a molecular weight of 346.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2,3-dicyano-2-methylbutanedioate is sourced from PubChem (CID 174664910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).