bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate

C21H38O4 — CID 118088527

IUPACbis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
SMILESCC(C)COC(=O)C(CC(C)C)(C(=O)OCC(C)C)C1CCCCC1
InChIInChI=1S/C21H38O4/c1-15(2)12-21(18-10-8-7-9-11-18,19(22)24-13-16(3)4)20(23)25-14-17(5)6/h15-18H,7-14H2,1-6H3
InChIKeyLRGUZCUHVOVGND-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.00
Rot. Bonds9

About bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate

bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate (PubChem CID 118088527) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
PubChem CID118088527
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
SMILESCC(C)COC(=O)C(CC(C)C)(C(=O)OCC(C)C)C1CCCCC1
InChIInChI=1S/C21H38O4/c1-15(2)12-21(18-10-8-7-9-11-18,19(22)24-13-16(3)4)20(23)25-14-17(5)6/h15-18H,7-14H2,1-6H3
InChIKeyLRGUZCUHVOVGND-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl hexylmalonate
CID 79385
Diethyl ethyl(1-methylbutyl)malonate
CID 95450
Diethyl tetradecylpropanedioate
CID 252353
Trimethylolpropane triisostearate
CID 110529
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
Diethyl heptylmalonate
CID 219464
Diethyl hexadecylmalonate
CID 96432
Diethyl dodecylpropanedioate
CID 252349
Dimethyl Cyclohexane-1,1-dicarboxylate
CID 10965525
Diethyl 2-cyclohexylmalonate
CID 240541

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate (CID 118088527) is bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate is CC(C)COC(=O)C(CC(C)C)(C(=O)OCC(C)C)C1CCCCC1.
What is the InChIKey of bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate?
The InChIKey is LRGUZCUHVOVGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-15(2)12-21(18-10-8-7-9-11-18,19(22)24-13-16(3)4)20(23)25-14-17(5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate?
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 118088527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).