5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid

C26H44O5 — CID 58980555

IUPAC5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OCOC1CCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C26H44O5/c1-16(24(27)28)12-20(14-23-17(2)18-6-7-19(23)13-18)25(29)31-15-30-22-10-8-21(9-11-22)26(3,4)5/h16-23H,6-15H2,1-5H3,(H,27,28)
InChIKeyVBRZRPOYJUAQBF-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.91
Rot. Bonds9

About 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid

5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid (PubChem CID 58980555) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
PubChem CID58980555
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OCOC1CCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C26H44O5/c1-16(24(27)28)12-20(14-23-17(2)18-6-7-19(23)13-18)25(29)31-15-30-22-10-8-21(9-11-22)26(3,4)5/h16-23H,6-15H2,1-5H3,(H,27,28)
InChIKeyVBRZRPOYJUAQBF-UHFFFAOYSA-N
XLogP5.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid (CID 58980555) is 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid is CC(CC(CC1C2CCC(C2)C1C)C(=O)OCOC1CCC(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The InChIKey is VBRZRPOYJUAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-16(24(27)28)12-20(14-23-17(2)18-6-7-19(23)13-18)25(29)31-15-30-22-10-8-21(9-11-22)26(3,4)5/h16-23H,6-15H2,1-5H3,(H,27,28).
What are the key properties of 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid has a molecular weight of 436.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid is sourced from PubChem (CID 58980555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).