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

C19H32O4 — CID 58980548

IUPAC2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H32O4/c1-11(17(20)21)8-15(18(22)23-19(3,4)5)10-16-12(2)13-6-7-14(16)9-13/h11-16H,6-10H2,1-5H3,(H,20,21)
InChIKeyYQIJRLYHGUKDQP-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.13
Rot. Bonds6

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

2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 58980548) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID58980548
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H32O4/c1-11(17(20)21)8-15(18(22)23-19(3,4)5)10-16-12(2)13-6-7-14(16)9-13/h11-16H,6-10H2,1-5H3,(H,20,21)
InChIKeyYQIJRLYHGUKDQP-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 58980548) is 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is YQIJRLYHGUKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-11(17(20)21)8-15(18(22)23-19(3,4)5)10-16-12(2)13-6-7-14(16)9-13/h11-16H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 58980548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).