bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate

C33H60O4 — CID 57199798

IUPACbis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate
SMILESCCC(C)(OC(=O)CC(=O)OC(C)(CC)C(CC)(CC)C1CCCCC1)C(CC)(CC)C1CCCCC1
InChIInChI=1S/C33H60O4/c1-9-30(7,32(11-3,12-4)26-21-17-15-18-22-26)36-28(34)25-29(35)37-31(8,10-2)33(13-5,14-6)27-23-19-16-20-24-27/h26-27H,9-25H2,1-8H3
InChIKeyRRHZBZZJMBZOKD-UHFFFAOYSA-N
MW520.84 g/mol
LogP9.57
Rot. Bonds14

About bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate

bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate (PubChem CID 57199798) has the molecular formula C33H60O4 and a molecular weight of 520.84 g/mol. Its IUPAC name is bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate.

Molecular Properties

Compound Namebis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate
PubChem CID57199798
Molecular FormulaC33H60O4
Molecular Weight520.84 g/mol
Exact Mass520.45
IUPAC Namebis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate
SMILESCCC(C)(OC(=O)CC(=O)OC(C)(CC)C(CC)(CC)C1CCCCC1)C(CC)(CC)C1CCCCC1
InChIInChI=1S/C33H60O4/c1-9-30(7,32(11-3,12-4)26-21-17-15-18-22-26)36-28(34)25-29(35)37-31(8,10-2)33(13-5,14-6)27-23-19-16-20-24-27/h26-27H,9-25H2,1-8H3
InChIKeyRRHZBZZJMBZOKD-UHFFFAOYSA-N
XLogP9.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 59.57
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

lithium;potassium;bis(2,2,3-trimethylpentan-3-yl) propanedioate;hydride
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magnesium;2-cyclohexyl-2-ethylpropanedioic acid;hydride
CID 174968712
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CID 174349649
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
2-cycloheptylbutan-2-yl prop-2-enoate
CID 170992142
2-cyclohexylbutan-2-ol
CID 14023764
2-cyclopentylbutan-2-yl 2-methylpropanoate
CID 59782925
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270

Frequently Asked Questions

What is the IUPAC name of bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate?
The IUPAC name of bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate (CID 57199798) is bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate.
What is the SMILES notation for bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate?
The canonical SMILES for bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate is CCC(C)(OC(=O)CC(=O)OC(C)(CC)C(CC)(CC)C1CCCCC1)C(CC)(CC)C1CCCCC1.
What is the InChIKey of bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate?
The InChIKey is RRHZBZZJMBZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O4/c1-9-30(7,32(11-3,12-4)26-21-17-15-18-22-26)36-28(34)25-29(35)37-31(8,10-2)33(13-5,14-6)27-23-19-16-20-24-27/h26-27H,9-25H2,1-8H3.
What are the key properties of bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate?
bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate has a molecular weight of 520.84 g/mol, XLogP of 9.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate is sourced from PubChem (CID 57199798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).