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

C25H40O7 — CID 59876917

IUPAC5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
SMILESCOC(=O)C(C(C)C(=O)O)C(CC1C2CCC(C2)C1C)C(=O)OC(C)OC1CCCCC1
InChIInChI=1S/C25H40O7/c1-14-17-10-11-18(12-17)20(14)13-21(22(25(29)30-4)15(2)23(26)27)24(28)32-16(3)31-19-8-6-5-7-9-19/h14-22H,5-13H2,1-4H3,(H,26,27)
InChIKeyQVYCNHQAEDFCPN-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.42
Rot. Bonds10

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

5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid (PubChem CID 59876917) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
PubChem CID59876917
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
SMILESCOC(=O)C(C(C)C(=O)O)C(CC1C2CCC(C2)C1C)C(=O)OC(C)OC1CCCCC1
InChIInChI=1S/C25H40O7/c1-14-17-10-11-18(12-17)20(14)13-21(22(25(29)30-4)15(2)23(26)27)24(28)32-16(3)31-19-8-6-5-7-9-19/h14-22H,5-13H2,1-4H3,(H,26,27)
InChIKeyQVYCNHQAEDFCPN-UHFFFAOYSA-N
XLogP4.42
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.42
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
7-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20454766
Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
3-[6-(Diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
CID 20707334
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
3-(1-Ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 23550672
5,6-Dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 23550673
3-Cyclohexyloxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53854052
3-(4-Methylcyclohexyl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 57634868
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

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The IUPAC name of 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid (CID 59876917) is 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The canonical SMILES for 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid is COC(=O)C(C(C)C(=O)O)C(CC1C2CCC(C2)C1C)C(=O)OC(C)OC1CCCCC1.
What is the InChIKey of 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The InChIKey is QVYCNHQAEDFCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O7/c1-14-17-10-11-18(12-17)20(14)13-21(22(25(29)30-4)15(2)23(26)27)24(28)32-16(3)31-19-8-6-5-7-9-19/h14-22H,5-13H2,1-4H3,(H,26,27).
What are the key properties of 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid has a molecular weight of 452.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexyloxyethoxy)-3-methoxycarbonyl-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid is sourced from PubChem (CID 59876917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).