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

C13H14O3 — CID 82079221

IUPAC(2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid
SMILESCOc1cccc2c1C(C)C/C2=C\C(=O)O
InChIInChI=1S/C13H14O3/c1-8-6-9(7-12(14)15)10-4-3-5-11(16-2)13(8)10/h3-5,7-8H,6H2,1-2H3,(H,14,15)/b9-7+
InChIKeyYDSONQLPQKNTDE-VQHVLOKHSA-N
MW218.25 g/mol
LogP2.67
Rot. Bonds2

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

(2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid (PubChem CID 82079221) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid
PubChem CID82079221
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid
SMILESCOc1cccc2c1C(C)C/C2=C\C(=O)O
InChIInChI=1S/C13H14O3/c1-8-6-9(7-12(14)15)10-4-3-5-11(16-2)13(8)10/h3-5,7-8H,6H2,1-2H3,(H,14,15)/b9-7+
InChIKeyYDSONQLPQKNTDE-VQHVLOKHSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-cyclopropyl-3-methoxyphenyl)methanone
CID 73011768
4-methoxy-3-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 112716859
(2E)-2-[3-(2-methoxyphenyl)cyclopent-2-en-1-ylidene]acetic acid
CID 82288716
3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599
(2E)-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84638800
(2E)-2-(2-ethyl-5-methoxyfluoren-9-ylidene)acetic acid
CID 82578804
2-(5-methoxy-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)acetic acid
CID 84628079
2-(2,6-dimethoxyphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 116811353
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
4-methoxy-3-methyl-3H-2-benzofuran-1-one
CID 585356

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid (CID 82079221) is (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid is COc1cccc2c1C(C)C/C2=C\C(=O)O.
What is the InChIKey of (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
The InChIKey is YDSONQLPQKNTDE-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-6-9(7-12(14)15)10-4-3-5-11(16-2)13(8)10/h3-5,7-8H,6H2,1-2H3,(H,14,15)/b9-7+.
What are the key properties of (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid?
(2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid has a molecular weight of 218.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-methoxy-3-methyl-2,3-dihydroinden-1-ylidene)acetic acid is sourced from PubChem (CID 82079221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).