bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate

C24H44O4 — CID 22241893

IUPACbis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate
SMILESCCCC(C(=O)OCC(C)(C)C)C(CC1CCCCC1)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H44O4/c1-8-12-19(21(25)27-16-23(2,3)4)20(15-18-13-10-9-11-14-18)22(26)28-17-24(5,6)7/h18-20H,8-17H2,1-7H3
InChIKeyQYQKMOKDUKLTLW-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.17
Rot. Bonds9

About bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate

bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate (PubChem CID 22241893) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate
PubChem CID22241893
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate
SMILESCCCC(C(=O)OCC(C)(C)C)C(CC1CCCCC1)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H44O4/c1-8-12-19(21(25)27-16-23(2,3)4)20(15-18-13-10-9-11-14-18)22(26)28-17-24(5,6)7/h18-20H,8-17H2,1-7H3
InChIKeyQYQKMOKDUKLTLW-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate (CID 22241893) is bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate is CCCC(C(=O)OCC(C)(C)C)C(CC1CCCCC1)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate?
The InChIKey is QYQKMOKDUKLTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-8-12-19(21(25)27-16-23(2,3)4)20(15-18-13-10-9-11-14-18)22(26)28-17-24(5,6)7/h18-20H,8-17H2,1-7H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate?
bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate is sourced from PubChem (CID 22241893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).