2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid

C26H44O7 — CID 59876897

IUPAC2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)C(CC1C2CCC(C2)C1C)C(C(=O)OC(C)(C)C)C(C)C(=O)O)OC(C)(C)C
InChIInChI=1S/C26H44O7/c1-14-17-10-11-18(12-17)19(14)13-20(23(29)31-16(3)32-25(4,5)6)21(15(2)22(27)28)24(30)33-26(7,8)9/h14-21H,10-13H2,1-9H3,(H,27,28)
InChIKeyUZWNWAYWZCKHMJ-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.06
Rot. Bonds9

About 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid

2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid (PubChem CID 59876897) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid
PubChem CID59876897
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)C(CC1C2CCC(C2)C1C)C(C(=O)OC(C)(C)C)C(C)C(=O)O)OC(C)(C)C
InChIInChI=1S/C26H44O7/c1-14-17-10-11-18(12-17)19(14)13-20(23(29)31-16(3)32-25(4,5)6)21(15(2)22(27)28)24(30)33-26(7,8)9/h14-21H,10-13H2,1-9H3,(H,27,28)
InChIKeyUZWNWAYWZCKHMJ-UHFFFAOYSA-N
XLogP5.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid?
The IUPAC name of 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid (CID 59876897) is 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid is CC(OC(=O)C(CC1C2CCC(C2)C1C)C(C(=O)OC(C)(C)C)C(C)C(=O)O)OC(C)(C)C.
What is the InChIKey of 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid?
The InChIKey is UZWNWAYWZCKHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O7/c1-14-17-10-11-18(12-17)19(14)13-20(23(29)31-16(3)32-25(4,5)6)21(15(2)22(27)28)24(30)33-26(7,8)9/h14-21H,10-13H2,1-9H3,(H,27,28).
What are the key properties of 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid?
2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid has a molecular weight of 468.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 59876897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).