(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid

C12H12O2 — CID 22724617

IUPAC(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid
SMILESCc1cccc2c1CC/C2=C\C(=O)O
InChIInChI=1S/C12H12O2/c1-8-3-2-4-11-9(7-12(13)14)5-6-10(8)11/h2-4,7H,5-6H2,1H3,(H,13,14)/b9-7+
InChIKeyGEKFRXJBDRWRBQ-VQHVLOKHSA-N
MW188.23 g/mol
LogP2.41
Rot. Bonds1

About (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid

(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid (PubChem CID 22724617) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid
PubChem CID22724617
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid
SMILESCc1cccc2c1CC/C2=C\C(=O)O
InChIInChI=1S/C12H12O2/c1-8-3-2-4-11-9(7-12(13)14)5-6-10(8)11/h2-4,7H,5-6H2,1H3,(H,13,14)/b9-7+
InChIKeyGEKFRXJBDRWRBQ-VQHVLOKHSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.41
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 (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid (CID 22724617) is (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid is Cc1cccc2c1CC/C2=C\C(=O)O.
What is the InChIKey of (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
The InChIKey is GEKFRXJBDRWRBQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12O2/c1-8-3-2-4-11-9(7-12(13)14)5-6-10(8)11/h2-4,7H,5-6H2,1H3,(H,13,14)/b9-7+.
What are the key properties of (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid has a molecular weight of 188.23 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid is sourced from PubChem (CID 22724617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).