methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate

C14H20O2 — CID 123733572

IUPACmethyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C2=C(CCC2)C1C
InChIInChI=1S/C14H20O2/c1-9-10-6-5-7-12(10)14(2,3)8-11(9)13(15)16-4/h8-9H,5-7H2,1-4H3
InChIKeyLDSGVVOBSGHQNU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds1

About methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate

methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate (PubChem CID 123733572) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate
PubChem CID123733572
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C2=C(CCC2)C1C
InChIInChI=1S/C14H20O2/c1-9-10-6-5-7-12(10)14(2,3)8-11(9)13(15)16-4/h8-9H,5-7H2,1-4H3
InChIKeyLDSGVVOBSGHQNU-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate?
The IUPAC name of methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate (CID 123733572) is methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate.
What is the SMILES notation for methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate?
The canonical SMILES for methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate is COC(=O)C1=CC(C)(C)C2=C(CCC2)C1C.
What is the InChIKey of methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate?
The InChIKey is LDSGVVOBSGHQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-10-6-5-7-12(10)14(2,3)8-11(9)13(15)16-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate?
methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7,7-trimethyl-1,2,3,4-tetrahydroindene-5-carboxylate is sourced from PubChem (CID 123733572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).