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

C25H42O7 — CID 59876912

IUPAC2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)C(C(C(=O)OC(C)(C)C)C(C)C(=O)O)C1C2CCC(C2)C1C)OC(C)(C)C
InChIInChI=1S/C25H42O7/c1-13-16-10-11-17(12-16)18(13)20(22(28)30-15(3)31-24(4,5)6)19(14(2)21(26)27)23(29)32-25(7,8)9/h13-20H,10-12H2,1-9H3,(H,26,27)
InChIKeyCCUACVDYAUSXST-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.67
Rot. Bonds8

About 2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-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)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid (PubChem CID 59876912) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-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)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid
PubChem CID59876912
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)C(C(C(=O)OC(C)(C)C)C(C)C(=O)O)C1C2CCC(C2)C1C)OC(C)(C)C
InChIInChI=1S/C25H42O7/c1-13-16-10-11-17(12-16)18(13)20(22(28)30-15(3)31-24(4,5)6)19(14(2)21(26)27)23(29)32-25(7,8)9/h13-20H,10-12H2,1-9H3,(H,26,27)
InChIKeyCCUACVDYAUSXST-UHFFFAOYSA-N
XLogP4.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.67
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)-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)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid (CID 59876912) is 2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-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)-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)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid is CC(OC(=O)C(C(C(=O)OC(C)(C)C)C(C)C(=O)O)C1C2CCC(C2)C1C)OC(C)(C)C.
What is the InChIKey of 2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid?
The InChIKey is CCUACVDYAUSXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O7/c1-13-16-10-11-17(12-16)18(13)20(22(28)30-15(3)31-24(4,5)6)19(14(2)21(26)27)23(29)32-25(7,8)9/h13-20H,10-12H2,1-9H3,(H,26,27).
What are the key properties of 2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-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)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid has a molecular weight of 454.60 g/mol, XLogP of 4.67, 8 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)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 59876912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).