methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate

C14H18O4 — CID 14411728

IUPACmethyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate
SMILESCOC(=O)CCC1=C2CCC(=O)C2(C)CCC1=O
InChIInChI=1S/C14H18O4/c1-14-8-7-11(15)9(3-6-13(17)18-2)10(14)4-5-12(14)16/h3-8H2,1-2H3
InChIKeyYNQKVBKTYUFFPJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.97
Rot. Bonds3

About methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate

methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate (PubChem CID 14411728) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate
PubChem CID14411728
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate
SMILESCOC(=O)CCC1=C2CCC(=O)C2(C)CCC1=O
InChIInChI=1S/C14H18O4/c1-14-8-7-11(15)9(3-6-13(17)18-2)10(14)4-5-12(14)16/h3-8H2,1-2H3
InChIKeyYNQKVBKTYUFFPJ-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate?
The IUPAC name of methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate (CID 14411728) is methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate.
What is the SMILES notation for methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate?
The canonical SMILES for methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate is COC(=O)CCC1=C2CCC(=O)C2(C)CCC1=O.
What is the InChIKey of methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate?
The InChIKey is YNQKVBKTYUFFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14-8-7-11(15)9(3-6-13(17)18-2)10(14)4-5-12(14)16/h3-8H2,1-2H3.
What are the key properties of methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate?
methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate has a molecular weight of 250.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate is sourced from PubChem (CID 14411728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).