ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate

C17H28O2 — CID 23049840

IUPACethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate
SMILESCCOC(=O)CC1CC2=C(CCCC2(C)C)C1(C)C
InChIInChI=1S/C17H28O2/c1-6-19-15(18)11-12-10-14-13(17(12,4)5)8-7-9-16(14,2)3/h12H,6-11H2,1-5H3
InChIKeyMRLAFOMWDLCXIP-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds3

About ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate

ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate (PubChem CID 23049840) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate
PubChem CID23049840
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate
SMILESCCOC(=O)CC1CC2=C(CCCC2(C)C)C1(C)C
InChIInChI=1S/C17H28O2/c1-6-19-15(18)11-12-10-14-13(17(12,4)5)8-7-9-16(14,2)3/h12H,6-11H2,1-5H3
InChIKeyMRLAFOMWDLCXIP-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
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ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
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ethyl 2-(2,2,4-trimethylcyclopentyl)acetate
CID 54404876
ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
CID 67126624
ethyl 2-[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10377536
ethyl tricyclo[5.2.1.02,6]dec-6-ene-2-carboxylate
CID 22179214
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-(7-oxospiro[3.5]nonan-2-yl)acetate
CID 142578322
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate?
The IUPAC name of ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate (CID 23049840) is ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate?
The canonical SMILES for ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate is CCOC(=O)CC1CC2=C(CCCC2(C)C)C1(C)C.
What is the InChIKey of ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate?
The InChIKey is MRLAFOMWDLCXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-19-15(18)11-12-10-14-13(17(12,4)5)8-7-9-16(14,2)3/h12H,6-11H2,1-5H3.
What are the key properties of ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate?
ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate is sourced from PubChem (CID 23049840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).