bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate

C24H42O4 — CID 154133778

IUPACbis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
SMILESCC(C(=O)OC1(C)CCC(C(C)C)CC1)C(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C24H42O4/c1-16(2)19-8-12-23(6,13-9-19)27-21(25)18(5)22(26)28-24(7)14-10-20(11-15-24)17(3)4/h16-20H,8-15H2,1-7H3
InChIKeyIGQNRDVZEBYUIE-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.92
Rot. Bonds6

About bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate

bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate (PubChem CID 154133778) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate.

Molecular Properties

Compound Namebis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
PubChem CID154133778
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
SMILESCC(C(=O)OC1(C)CCC(C(C)C)CC1)C(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C24H42O4/c1-16(2)19-8-12-23(6,13-9-19)27-21(25)18(5)22(26)28-24(7)14-10-20(11-15-24)17(3)4/h16-20H,8-15H2,1-7H3
InChIKeyIGQNRDVZEBYUIE-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate?
The IUPAC name of bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate (CID 154133778) is bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate.
What is the SMILES notation for bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate?
The canonical SMILES for bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate is CC(C(=O)OC1(C)CCC(C(C)C)CC1)C(=O)OC1(C)CCC(C(C)C)CC1.
What is the InChIKey of bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate?
The InChIKey is IGQNRDVZEBYUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-16(2)19-8-12-23(6,13-9-19)27-21(25)18(5)22(26)28-24(7)14-10-20(11-15-24)17(3)4/h16-20H,8-15H2,1-7H3.
What are the key properties of bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate?
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate has a molecular weight of 394.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate is sourced from PubChem (CID 154133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).