methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate

C13H18O3 — CID 135040060

IUPACmethyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate
SMILESC=CC1=CCC2(O)CCCC2(C(=O)OC)C1
InChIInChI=1S/C13H18O3/c1-3-10-5-8-13(15)7-4-6-12(13,9-10)11(14)16-2/h3,5,15H,1,4,6-9H2,2H3
InChIKeyARTADCMONISETI-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds2

About methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate

methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 135040060) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate
PubChem CID135040060
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate
SMILESC=CC1=CCC2(O)CCCC2(C(=O)OC)C1
InChIInChI=1S/C13H18O3/c1-3-10-5-8-13(15)7-4-6-12(13,9-10)11(14)16-2/h3,5,15H,1,4,6-9H2,2H3
InChIKeyARTADCMONISETI-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate (CID 135040060) is methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate is C=CC1=CCC2(O)CCCC2(C(=O)OC)C1.
What is the InChIKey of methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is ARTADCMONISETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-10-5-8-13(15)7-4-6-12(13,9-10)11(14)16-2/h3,5,15H,1,4,6-9H2,2H3.
What are the key properties of methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate?
methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 135040060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).