(1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate

C16H20O2 — CID 58341728

IUPAC(1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC(C)(C)c2ccccc21
InChIInChI=1S/C16H20O2/c1-11(2)14(17)18-16(5)10-15(3,4)12-8-6-7-9-13(12)16/h6-9H,1,10H2,2-5H3
InChIKeyQNIMPTITNXFGKF-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.70
Rot. Bonds2

About (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate

(1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate (PubChem CID 58341728) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate
PubChem CID58341728
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC(C)(C)c2ccccc21
InChIInChI=1S/C16H20O2/c1-11(2)14(17)18-16(5)10-15(3,4)12-8-6-7-9-13(12)16/h6-9H,1,10H2,2-5H3
InChIKeyQNIMPTITNXFGKF-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate (CID 58341728) is (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CC(C)(C)c2ccccc21.
What is the InChIKey of (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate?
The InChIKey is QNIMPTITNXFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11(2)14(17)18-16(5)10-15(3,4)12-8-6-7-9-13(12)16/h6-9H,1,10H2,2-5H3.
What are the key properties of (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate?
(1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58341728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).