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

C27H44O7 — CID 59876916

IUPAC5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
SMILESCC(OC(=O)C(C(C(=O)OC(C)(C)C)C(C)C(=O)O)C1C2CCC(C2)C1C)OC1CCCCC1
InChIInChI=1S/C27H44O7/c1-15-18-12-13-19(14-18)21(15)23(22(16(2)24(28)29)26(31)34-27(4,5)6)25(30)33-17(3)32-20-10-8-7-9-11-20/h15-23H,7-14H2,1-6H3,(H,28,29)
InChIKeyUGBKHFDLYOQXKB-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.20
Rot. Bonds9

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

5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid (PubChem CID 59876916) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
PubChem CID59876916
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
SMILESCC(OC(=O)C(C(C(=O)OC(C)(C)C)C(C)C(=O)O)C1C2CCC(C2)C1C)OC1CCCCC1
InChIInChI=1S/C27H44O7/c1-15-18-12-13-19(14-18)21(15)23(22(16(2)24(28)29)26(31)34-27(4,5)6)25(30)33-17(3)32-20-10-8-7-9-11-20/h15-23H,7-14H2,1-6H3,(H,28,29)
InChIKeyUGBKHFDLYOQXKB-UHFFFAOYSA-N
XLogP5.20
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.20
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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Related Compounds

6-(1-Cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
CID 141104347
5-[1-[2-(1,3-Dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898128
6-[4-[3-[(6-Methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 23514786
5,6-Dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 23550673
2-O-methyl 3-O-[1-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]ethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 57853053
5-[(4-Tert-butylcyclohexyl)oxymethoxy]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
CID 58980555
3-(1-Ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 59653738
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
5-(1-Ethoxyethoxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 59876899
5-(1-Cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-5-oxopentanoic acid
CID 59876905
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
5-(1-Cyclohexyloxyethoxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 59876913

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The IUPAC name of 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid (CID 59876916) is 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The canonical SMILES for 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid is CC(OC(=O)C(C(C(=O)OC(C)(C)C)C(C)C(=O)O)C1C2CCC(C2)C1C)OC1CCCCC1.
What is the InChIKey of 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The InChIKey is UGBKHFDLYOQXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7/c1-15-18-12-13-19(14-18)21(15)23(22(16(2)24(28)29)26(31)34-27(4,5)6)25(30)33-17(3)32-20-10-8-7-9-11-20/h15-23H,7-14H2,1-6H3,(H,28,29).
What are the key properties of 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid has a molecular weight of 480.64 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexyloxyethoxy)-2-methyl-4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid is sourced from PubChem (CID 59876916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).