dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate

C26H46O4 — CID 137405290

IUPACdicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate
SMILESCCCCC(CC)CC(CC)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C26H46O4/c1-4-7-14-21(5-2)19-26(6-3,25(28)30-23-17-12-9-13-18-23)20-24(27)29-22-15-10-8-11-16-22/h21-23H,4-20H2,1-3H3
InChIKeyMQXSPMHOGXQNOA-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.13
Rot. Bonds12

About dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate

dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate (PubChem CID 137405290) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate.

Molecular Properties

Compound Namedicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate
PubChem CID137405290
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namedicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate
SMILESCCCCC(CC)CC(CC)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C26H46O4/c1-4-7-14-21(5-2)19-26(6-3,25(28)30-23-17-12-9-13-18-23)20-24(27)29-22-15-10-8-11-16-22/h21-23H,4-20H2,1-3H3
InChIKeyMQXSPMHOGXQNOA-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dicyclohexyl 2,2-diethylbutanedioate
CID 175265226
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
cyclohexyl butanoate;2-ethylhexanoic acid;zinc
CID 175558341
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
tris[[4-ethyl-2,2-bis(2-ethylhexyl)octanoyl]oxy]stannyl 4-ethyl-2,2-bis(2-ethylhexyl)octanoate
CID 141476577
cyclohexyl carbonate;tetrabutylphosphanium
CID 66627330
cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
methyl 2-(aminomethyl)-2-cyclopropyl-4-ethyloctanoate
CID 106489566
cyclopentyl 2-aminopentanoate
CID 61278203
cyclohexyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002192
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate
CID 57072756

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate?
The IUPAC name of dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate (CID 137405290) is dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate.
What is the SMILES notation for dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate?
The canonical SMILES for dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate is CCCCC(CC)CC(CC)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate?
The InChIKey is MQXSPMHOGXQNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-4-7-14-21(5-2)19-26(6-3,25(28)30-23-17-12-9-13-18-23)20-24(27)29-22-15-10-8-11-16-22/h21-23H,4-20H2,1-3H3.
What are the key properties of dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate?
dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate is sourced from PubChem (CID 137405290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).