methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate

C25H40O5 — CID 20680048

IUPACmethyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate
SMILESCCC1C2CC(C1C(C)O)C(C1C(=O)CC(=O)C1CCCC(C)(C)C(=O)OC)C2C
InChIInChI=1S/C25H40O5/c1-7-15-17-11-18(22(15)14(3)26)21(13(17)2)23-16(19(27)12-20(23)28)9-8-10-25(4,5)24(29)30-6/h13-18,21-23,26H,7-12H2,1-6H3
InChIKeyHXUMFOYMXCVRSR-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.06
Rot. Bonds8

About methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate

methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate (PubChem CID 20680048) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate
PubChem CID20680048
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namemethyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate
SMILESCCC1C2CC(C1C(C)O)C(C1C(=O)CC(=O)C1CCCC(C)(C)C(=O)OC)C2C
InChIInChI=1S/C25H40O5/c1-7-15-17-11-18(22(15)14(3)26)21(13(17)2)23-16(19(27)12-20(23)28)9-8-10-25(4,5)24(29)30-6/h13-18,21-23,26H,7-12H2,1-6H3
InChIKeyHXUMFOYMXCVRSR-UHFFFAOYSA-N
XLogP4.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate (CID 20680048) is methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate is CCC1C2CC(C1C(C)O)C(C1C(=O)CC(=O)C1CCCC(C)(C)C(=O)OC)C2C.
What is the InChIKey of methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate?
The InChIKey is HXUMFOYMXCVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-7-15-17-11-18(22(15)14(3)26)21(13(17)2)23-16(19(27)12-20(23)28)9-8-10-25(4,5)24(29)30-6/h13-18,21-23,26H,7-12H2,1-6H3.
What are the key properties of methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate?
methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate has a molecular weight of 420.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-ethyl-6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3,5-dioxocyclopentyl]-2,2-dimethylpentanoate is sourced from PubChem (CID 20680048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).