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

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

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Launch Full Analysis

Related Compounds

3-(3-Carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 21117049
Tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate
CID 23571827
5-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
CID 58980553
4-Methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid
CID 59002521
4-Methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid
CID 59002529
Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 5-oxo-, 2-(1,1-dimethylethyl) ester, (2-exo,3-endo)-
CID 546645
Bicyclo[2.2.1]heptane-7-carboxylic acid-2-(methoxycarbonyl)
CID 564809
Bicyclo[2.2.1]heptane-3-acetic acid, 2-methoxycarbonyl-, methyl ester
CID 597110
Dimethyl bicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 13086458
3-(Carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 14477112
3-(2-Methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 14477114
(4-Hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336230

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).