methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate

C18H20O3 — CID 101469190

IUPACmethyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1=C2c3ccccc3CCC2(C)CC1
InChIInChI=1S/C18H20O3/c1-18-9-7-12-5-3-4-6-13(12)17(18)14(8-10-18)15(19)11-16(20)21-2/h3-6H,7-11H2,1-2H3
InChIKeyPWQMDFGUWCEGAX-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.32
Rot. Bonds3

About methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate

methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate (PubChem CID 101469190) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate
PubChem CID101469190
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namemethyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1=C2c3ccccc3CCC2(C)CC1
InChIInChI=1S/C18H20O3/c1-18-9-7-12-5-3-4-6-13(12)17(18)14(8-10-18)15(19)11-16(20)21-2/h3-6H,7-11H2,1-2H3
InChIKeyPWQMDFGUWCEGAX-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate (CID 101469190) is methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate is COC(=O)CC(=O)C1=C2c3ccccc3CCC2(C)CC1.
What is the InChIKey of methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate?
The InChIKey is PWQMDFGUWCEGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-9-7-12-5-3-4-6-13(12)17(18)14(8-10-18)15(19)11-16(20)21-2/h3-6H,7-11H2,1-2H3.
What are the key properties of methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate?
methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate has a molecular weight of 284.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate is sourced from PubChem (CID 101469190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).