2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C14H16O2 — CID 124705794

IUPAC2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2c(c1)C[C@@H](CC)C2
InChIInChI=1S/C14H16O2/c1-3-10-6-12-5-4-11(8-13(12)7-10)9(2)14(15)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXOOQCHWKSOUIDI-JTQLQIEISA-N
MW216.28 g/mol
LogP2.91
Rot. Bonds3

About 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 124705794) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID124705794
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2c(c1)C[C@@H](CC)C2
InChIInChI=1S/C14H16O2/c1-3-10-6-12-5-4-11(8-13(12)7-10)9(2)14(15)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXOOQCHWKSOUIDI-JTQLQIEISA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 124705794) is 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is C=C(C(=O)O)c1ccc2c(c1)C[C@@H](CC)C2.
What is the InChIKey of 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is XOOQCHWKSOUIDI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16O2/c1-3-10-6-12-5-4-11(8-13(12)7-10)9(2)14(15)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-ethyl-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 124705794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).