(7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione

C13H16O3 — CID 134859071

IUPAC(7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione
SMILESC=CCOC1=C2CCC(=O)[C@]2(C)CCC1=O
InChIInChI=1S/C13H16O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3H,1,4-8H2,2H3/t13-/m1/s1
InChIKeyLHFIJGHCYYPSNT-CYBMUJFWSA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds3

About (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione

(7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione (PubChem CID 134859071) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione.

Molecular Properties

Compound Name(7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione
PubChem CID134859071
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione
SMILESC=CCOC1=C2CCC(=O)[C@]2(C)CCC1=O
InChIInChI=1S/C13H16O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3H,1,4-8H2,2H3/t13-/m1/s1
InChIKeyLHFIJGHCYYPSNT-CYBMUJFWSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione?
The IUPAC name of (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione (CID 134859071) is (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione.
What is the SMILES notation for (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione?
The canonical SMILES for (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione is C=CCOC1=C2CCC(=O)[C@]2(C)CCC1=O.
What is the InChIKey of (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione?
The InChIKey is LHFIJGHCYYPSNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3H,1,4-8H2,2H3/t13-/m1/s1.
What are the key properties of (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione?
(7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione has a molecular weight of 220.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydroindene-1,5-dione is sourced from PubChem (CID 134859071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).