3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid

C20H36O2 — CID 67084275

IUPAC3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
SMILESCCC(C)(C)C1CCC(C=C(C)C(=O)O)C(C(C)(C)CC)C1
InChIInChI=1S/C20H36O2/c1-8-19(4,5)16-11-10-15(12-14(3)18(21)22)17(13-16)20(6,7)9-2/h12,15-17H,8-11,13H2,1-7H3,(H,21,22)
InChIKeyOLDGHUIMPZBKMW-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.92
Rot. Bonds6

About 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid

3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid (PubChem CID 67084275) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
PubChem CID67084275
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
SMILESCCC(C)(C)C1CCC(C=C(C)C(=O)O)C(C(C)(C)CC)C1
InChIInChI=1S/C20H36O2/c1-8-19(4,5)16-11-10-15(12-14(3)18(21)22)17(13-16)20(6,7)9-2/h12,15-17H,8-11,13H2,1-7H3,(H,21,22)
InChIKeyOLDGHUIMPZBKMW-UHFFFAOYSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid (CID 67084275) is 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid is CCC(C)(C)C1CCC(C=C(C)C(=O)O)C(C(C)(C)CC)C1.
What is the InChIKey of 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid?
The InChIKey is OLDGHUIMPZBKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-8-19(4,5)16-11-10-15(12-14(3)18(21)22)17(13-16)20(6,7)9-2/h12,15-17H,8-11,13H2,1-7H3,(H,21,22).
What are the key properties of 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid?
3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid has a molecular weight of 308.51 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67084275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).