ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate

C17H28O2 — CID 11149746

IUPACethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
SMILESC=C1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H28O2/c1-7-19-14(18)13-12(2)11-16(5)10-8-9-15(3,4)17(13,16)6/h13H,2,7-11H2,1,3-6H3/t13-,16+,17+/m0/s1
InChIKeyVKJNLTPPQMQJQH-IAOVAPTHSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds2

About ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate

ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate (PubChem CID 11149746) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
PubChem CID11149746
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
SMILESC=C1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H28O2/c1-7-19-14(18)13-12(2)11-16(5)10-8-9-15(3,4)17(13,16)6/h13H,2,7-11H2,1,3-6H3/t13-,16+,17+/m0/s1
InChIKeyVKJNLTPPQMQJQH-IAOVAPTHSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
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 ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
The IUPAC name of ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate (CID 11149746) is ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
The canonical SMILES for ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate is C=C1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
The InChIKey is VKJNLTPPQMQJQH-IAOVAPTHSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-19-14(18)13-12(2)11-16(5)10-8-9-15(3,4)17(13,16)6/h13H,2,7-11H2,1,3-6H3/t13-,16+,17+/m0/s1.
What are the key properties of ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate is sourced from PubChem (CID 11149746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).